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PUBCHEM-ZINC02029684

 MMsINC code: MMs02858692
Type: Neutral
Formula: C10H16O2
SMILES:   O(C(=O)CCCCCCC#C)C
InChI:   InChI=1/C10H16O2/c1-3-4-5-6-7-8-9-10(11)12-2/h1H,4-9H2,2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.21551 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 168.236 g/mol  logS: -2.74208  SlogP: 2.13321  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0272756  Sterimol/B1: 2.37501  Sterimol/B2: 2.37579  Sterimol/B3: 2.85979
  Sterimol/B4: 2.94516  Sterimol/L: 16.8645 
 
 Surface and Volume Properties
  Accessible surface: 439.57  Positive charged surface: 312.399  Negative charged surface: 127.171  Volume: 193
  Hydrophobic surface: 378.456  Hydrophilic surface: 61.114
 
 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.