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ENAMINE-ZINC05558208

 MMsINC code: MMs01621706
Type: Neutral
Formula: C11H11NO3
SMILES:   O1CCOC=C1C(=O)Nc1ccccc1
InChI:   InChI=1/C11H11NO3/c13-11(10-8-14-6-7-15-10)12-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.4055 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -2.11565  SlogP: 1.5133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030599  Sterimol/B1: 2.91242  Sterimol/B2: 3.10698  Sterimol/B3: 3.46832
  Sterimol/B4: 4.04025  Sterimol/L: 14.0759 
 
 Surface and Volume Properties
  Accessible surface: 406.083  Positive charged surface: 253.075  Negative charged surface: 153.008  Volume: 191.625
  Hydrophobic surface: 341.832  Hydrophilic surface: 64.251
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.