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NCID-ZINC01684869

 MMsINC code: MMs02318166
Type: Neutral
Formula: C10H12O3
SMILES:   o1cc(cc1)\C=C\C(OCCC)=O
InChI:   InChI=1/C10H12O3/c1-2-6-13-10(11)4-3-9-5-7-12-8-9/h3-5,7-8H,2,6H2,1H3/b4-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.4446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.203 g/mol  logS: -2.40006  SlogP: 2.246  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0126208  Sterimol/B1: 2.37622  Sterimol/B2: 2.37695  Sterimol/B3: 3.41757
  Sterimol/B4: 3.57876  Sterimol/L: 15.632 
 
 Surface and Volume Properties
  Accessible surface: 416.385  Positive charged surface: 225.075  Negative charged surface: 191.311  Volume: 181.375
  Hydrophobic surface: 337.257  Hydrophilic surface: 79.128
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.