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PUBCHEM-ZINC00487825

 MMsINC code: MMs02692160
Type: Neutral
Formula: C10H20O3
SMILES:   OC1(CCC(CC1O)C(O)(C)C)C
InChI:   InChI=1/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3/t7-,8+,10-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6813 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.267 g/mol  logS: -0.79503  SlogP: 0.6693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.291952  Sterimol/B1: 2.22067  Sterimol/B2: 2.76349  Sterimol/B3: 4.76587
  Sterimol/B4: 4.84341  Sterimol/L: 10.7314 
 
 Surface and Volume Properties
  Accessible surface: 375.323  Positive charged surface: 268.39  Negative charged surface: 106.933  Volume: 193.75
  Hydrophobic surface: 206.685  Hydrophilic surface: 168.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.