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NCID-ZINC01599873

 MMsINC code: MMs02253082
Type: Neutral
Formula: C10H20O2
SMILES:   OC(=O)C(C(C)C)(C(C)C)CC
InChI:   InChI=1/C10H20O2/c1-6-10(7(2)3,8(4)5)9(11)12/h7-8H,6H2,1-5H3,(H,11,12)

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Potential Energy
Epot(MMFF94)=76.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.268 g/mol  logS: -2.77515  SlogP: 2.7794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.575002  Sterimol/B1: 2.35069  Sterimol/B2: 3.7552  Sterimol/B3: 3.86321
  Sterimol/B4: 5.8321  Sterimol/L: 9.2052 
 
 Surface and Volume Properties
  Accessible surface: 360.18  Positive charged surface: 238.63  Negative charged surface: 121.551  Volume: 189.25
  Hydrophobic surface: 211.208  Hydrophilic surface: 148.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02253083
NCID-ZINC01599873