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ENAMINE-ZINC03289832

 MMsINC code: MMs01352704
Type: Ionized
Formula: C23H21N2O5-
SMILES:   O(C)c1c(cccc1OC)C1c2c([nH]c3c2cccc3)C2(N(C1)C(=O)CC2)C(=O)[O
-]
InChI:   InChI=1/C23H22N2O5/c1-29-17-9-5-7-13(20(17)30-2)15-12-25-18(26)10-11-23(25,22(27)28)21-19(15)14-6-3-4-8-16(14)24-21/h3-9,15,24H,10-12H2,1-2H3,(H,27,28)/p-1/t15-,23+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.43 g/mol  logS: -4.28375  SlogP: 2.2097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.182835  Sterimol/B1: 3.70746  Sterimol/B2: 4.52962  Sterimol/B3: 4.8463
  Sterimol/B4: 8.55626  Sterimol/L: 15.0547 
 
 Surface and Volume Properties
  Accessible surface: 613.863  Positive charged surface: 384.759  Negative charged surface: 225.91  Volume: 375.75
  Hydrophobic surface: 490.537  Hydrophilic surface: 123.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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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Parent related molecule:


MMs01352703
ENAMINE-ZINC03289832