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NCID-ZINC05808187

 MMsINC code: MMs02498229
Type: Neutral
Formula: C10H18O2
SMILES:   OC1(CCCCC1O)/C(=C/C)/C
InChI:   InChI=1/C10H18O2/c1-3-8(2)10(12)7-5-4-6-9(10)11/h3,9,11-12H,4-7H2,1-2H3/b8-3+/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.9235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -0.98496  SlogP: 1.6186  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.221446  Sterimol/B1: 2.98018  Sterimol/B2: 3.35819  Sterimol/B3: 3.84919
  Sterimol/B4: 4.28833  Sterimol/L: 11.3624 
 
 Surface and Volume Properties
  Accessible surface: 369.674  Positive charged surface: 277.502  Negative charged surface: 92.172  Volume: 186.25
  Hydrophobic surface: 303.04  Hydrophilic surface: 66.634
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.