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IBS-ZINC00507025

 MMsINC code: MMs01742679
Type: Neutral
Formula: C12H15NO3
SMILES:   OC(=O)CCNC(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C12H15NO3/c1-9-2-4-10(5-3-9)8-11(14)13-7-6-12(15)16/h2-5H,6-8H2,1H3,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.256 g/mol  logS: -1.94416  SlogP: 1.12839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618746  Sterimol/B1: 2.78544  Sterimol/B2: 3.61431  Sterimol/B3: 3.62716
  Sterimol/B4: 4.49768  Sterimol/L: 16.5532 
 
 Surface and Volume Properties
  Accessible surface: 468.774  Positive charged surface: 300.695  Negative charged surface: 168.08  Volume: 219.125
  Hydrophobic surface: 327.31  Hydrophilic surface: 141.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01742680
IBS-ZINC00507025