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NCID-ZINC05941837

 MMsINC code: MMs02512661
Type: Neutral
Formula: C24H26ClNO4
SMILES:   ClC(C(OC1CC2N(C(CC2)C1C(OC)=O)C)=O)(c1ccccc1)c1ccccc1
InChI:   InChI=1/C24H26ClNO4/c1-26-18-13-14-19(26)21(22(27)29-2)20(15-18)30-23(28)24(25,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-12,18-21H,13-15H2,1-2H3/t18-,19+,20+,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.928 g/mol  logS: -5.26532  SlogP: 4.048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197566  Sterimol/B1: 4.04923  Sterimol/B2: 4.70548  Sterimol/B3: 5.23139
  Sterimol/B4: 8.71343  Sterimol/L: 15.3306 
 
 Surface and Volume Properties
  Accessible surface: 624.623  Positive charged surface: 421.151  Negative charged surface: 203.472  Volume: 398.25
  Hydrophobic surface: 550.222  Hydrophilic surface: 74.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02512662
NCID-ZINC05941837