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NCID-ZINC04771408

 MMsINC code: MMs02402600
Type: Neutral
Formula: C12H13NO2
SMILES:   O1CC(Nc2ccccc2)=C(CC)C1=O
InChI:   InChI=1/C12H13NO2/c1-2-10-11(8-15-12(10)14)13-9-6-4-3-5-7-9/h3-7,13H,2,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6655 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.241 g/mol  logS: -2.84189  SlogP: 2.3194  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612328  Sterimol/B1: 2.51288  Sterimol/B2: 2.77173  Sterimol/B3: 3.26096
  Sterimol/B4: 5.7075  Sterimol/L: 12.3955 
 
 Surface and Volume Properties
  Accessible surface: 411.267  Positive charged surface: 242.399  Negative charged surface: 168.867  Volume: 201.875
  Hydrophobic surface: 302.791  Hydrophilic surface: 108.476
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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.