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NCID-ZINC05028431

 MMsINC code: MMs02429636
Type: Neutral
Formula: C23H24N4O10
SMILES:   O(C(=O)CNC(=O)CNC(=O)C(NC(OCc1ccccc1)=O)CC(OC)=O)c1ccc([N+](
=O)[O-])cc1
InChI:   InChI=1/C23H24N4O10/c1-35-20(29)11-18(26-23(32)36-14-15-5-3-2-4-6-15)22(31)25-12-19(28)24-13-21(30)37-17-9-7-16(8-10-17)27(33)34/h2-10,18H,11-14H2,1H3,(H,24,28)(H,25,31)(H,26,32)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.463 g/mol  logS: -5.17379  SlogP: 0.8571  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0361079  Sterimol/B1: 2.56722  Sterimol/B2: 3.09434  Sterimol/B3: 5.30292
  Sterimol/B4: 10.2024  Sterimol/L: 26.5733 
 
 Surface and Volume Properties
  Accessible surface: 866.153  Positive charged surface: 510.636  Negative charged surface: 355.517  Volume: 448.875
  Hydrophobic surface: 572.97  Hydrophilic surface: 293.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.