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NCID-ZINC01723441

 MMsINC code: MMs02347711
Type: Neutral
Formula: C11H11NO3
SMILES:   OC(=O)c1ccc(N(CC=C)C=O)cc1
InChI:   InChI=1/C11H11NO3/c1-2-7-12(8-13)10-5-3-9(4-6-10)11(14)15/h2-6,8H,1,7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.4388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.213 g/mol  logS: -1.84289  SlogP: 1.5336  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177362  Sterimol/B1: 2.10321  Sterimol/B2: 3.56488  Sterimol/B3: 3.90163
  Sterimol/B4: 6.9167  Sterimol/L: 12.0669 
 
 Surface and Volume Properties
  Accessible surface: 412.793  Positive charged surface: 242.729  Negative charged surface: 170.064  Volume: 196.75
  Hydrophobic surface: 215.675  Hydrophilic surface: 197.118
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02347712
NCID-ZINC01723441