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MDPI-ZINC03846061

 MMsINC code: MMs02179513
Type: Neutral
Formula: C10H18O2
SMILES:   OC(=O)C1C(CCC1C)C(C)C
InChI:   InChI=1/C10H18O2/c1-6(2)8-5-4-7(3)9(8)10(11)12/h6-9H,4-5H2,1-3H3,(H,11,12)/t7-,8-,9-/m1/s1

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Potential Energy
Epot(MMFF94)=45.8352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.252 g/mol  logS: -2.98656  SlogP: 2.3893  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215435  Sterimol/B1: 2.70735  Sterimol/B2: 3.74236  Sterimol/B3: 4.43561
  Sterimol/B4: 4.50398  Sterimol/L: 10.1618 
 
 Surface and Volume Properties
  Accessible surface: 367.343  Positive charged surface: 264.655  Negative charged surface: 102.688  Volume: 180.875
  Hydrophobic surface: 250.322  Hydrophilic surface: 117.021
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02179514
MDPI-ZINC03846061