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ACDBLOCKS-ZINC04202364

 MMsINC code: MMs00001909
Type: Neutral
Formula: C12H11NO2
SMILES:   OC(=O)C(N)c1cc2c(cc1)cccc2
InChI:   InChI=1/C12H11NO2/c13-11(12(14)15)10-6-5-8-3-1-2-4-9(8)7-10/h1-7,11H,13H2,(H,14,15)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8301 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.225 g/mol  logS: -2.92352  SlogP: 2.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104805  Sterimol/B1: 3.35872  Sterimol/B2: 3.70081  Sterimol/B3: 4.01594
  Sterimol/B4: 4.20105  Sterimol/L: 12.031 
 
 Surface and Volume Properties
  Accessible surface: 403.748  Positive charged surface: 216.581  Negative charged surface: 176.096  Volume: 194.625
  Hydrophobic surface: 261.755  Hydrophilic surface: 141.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00001910
ACDBLOCKS-ZINC04202364