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NCID-ZINC05048413

 MMsINC code: MMs02432661
Type: Neutral
Formula: C11H13NO2
SMILES:   O(\N=C(\C(=O)C)/C)Cc1ccccc1
InChI:   InChI=1/C11H13NO2/c1-9(10(2)13)12-14-8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3/b12-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.9778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 191.23 g/mol  logS: -2.26341  SlogP: 2.4345  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111808  Sterimol/B1: 2.99602  Sterimol/B2: 3.63214  Sterimol/B3: 3.71927
  Sterimol/B4: 5.15892  Sterimol/L: 13.1471 
 
 Surface and Volume Properties
  Accessible surface: 423.139  Positive charged surface: 258.541  Negative charged surface: 164.598  Volume: 197.25
  Hydrophobic surface: 353.672  Hydrophilic surface: 69.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.