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PUBCHEM-ZINC01850498

 MMsINC code: MMs02825563
Type: Neutral
Formula: C10H14O3
SMILES:   o1cccc1COC(=O)CCCC
InChI:   InChI=1/C10H14O3/c1-2-3-6-10(11)13-8-9-5-4-7-12-9/h4-5,7H,2-3,6,8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.5494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 182.219 g/mol  logS: -2.75775  SlogP: 2.7794  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0477321  Sterimol/B1: 2.96602  Sterimol/B2: 3.00202  Sterimol/B3: 3.36865
  Sterimol/B4: 3.40954  Sterimol/L: 15.1258 
 
 Surface and Volume Properties
  Accessible surface: 427.739  Positive charged surface: 267.399  Negative charged surface: 160.34  Volume: 187.5
  Hydrophobic surface: 346.239  Hydrophilic surface: 81.5
 
 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.