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PUBCHEM-ZINC05820436

 MMsINC code: MMs03399424
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(CCCCCC)CC
InChI:   InChI=1/C10H20O2/c1-3-5-6-7-8-9(4-2)10(11)12/h9H,3-8H2,1-2H3,(H,11,12)/t9-/m1/s1

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Potential Energy
Epot(MMFF94)=8.85443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -3.0886  SlogP: 3.0676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502558  Sterimol/B1: 2.72104  Sterimol/B2: 3.14541  Sterimol/B3: 3.80234
  Sterimol/B4: 3.8986  Sterimol/L: 14.6985 
 
 Surface and Volume Properties
  Accessible surface: 422.986  Positive charged surface: 323.221  Negative charged surface: 99.7652  Volume: 195
  Hydrophobic surface: 304.901  Hydrophilic surface: 118.085
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03399425
PUBCHEM-ZINC05820436