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NCID-ZINC04802893

 MMsINC code: MMs02407753
Type: Neutral
Formula: C10H16O
SMILES:   O=C1C=C(CCC1)CCCC
InChI:   InChI=1/C10H16O/c1-2-3-5-9-6-4-7-10(11)8-9/h8H,2-7H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.89088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 152.237 g/mol  logS: -2.73167  SlogP: 2.856  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.107728  Sterimol/B1: 2.29989  Sterimol/B2: 3.32693  Sterimol/B3: 4.0713
  Sterimol/B4: 4.24719  Sterimol/L: 12.4039 
 
 Surface and Volume Properties
  Accessible surface: 381.271  Positive charged surface: 270.722  Negative charged surface: 110.549  Volume: 175
  Hydrophobic surface: 309.305  Hydrophilic surface: 71.966
 
 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.