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NCID-ZINC01621243

 MMsINC code: MMs02269187
Type: Neutral
Formula: C10H20O3
SMILES:   OC(CC(CC(C)(C)C)C)C(O)=O
InChI:   InChI=1/C10H20O3/c1-7(6-10(2,3)4)5-8(11)9(12)13/h7-8,11H,5-6H2,1-4H3,(H,12,13)/t7-,8+/m1/s1

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Potential Energy
Epot(MMFF94)=77.5466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -3.00414  SlogP: 1.8943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.131611  Sterimol/B1: 1.969  Sterimol/B2: 3.15185  Sterimol/B3: 3.50551
  Sterimol/B4: 5.39502  Sterimol/L: 12.3681 
 
 Surface and Volume Properties
  Accessible surface: 399.307  Positive charged surface: 266.356  Negative charged surface: 132.951  Volume: 198.5
  Hydrophobic surface: 207.448  Hydrophilic surface: 191.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs02269188
NCID-ZINC01621243