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IBS-ZINC02123339

 MMsINC code: MMs01790718
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.7366 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: 0.202354  Sterimol/B1: 2.12128  Sterimol/B2: 3.55153  Sterimol/B3: 4.56865
  Sterimol/B4: 4.63416  Sterimol/L: 10.7024 
 
 Surface and Volume Properties
  Accessible surface: 381.186  Positive charged surface: 275.825  Negative charged surface: 105.36  Volume: 193
  Hydrophobic surface: 213.125  Hydrophilic surface: 168.061
 
 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.