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NCID-ZINC04958431

 MMsINC code: MMs02418631
Type: Neutral
Formula: C11H20O3
SMILES:   O(C(=O)CC1CC(C(O)C)C1(C)C)C
InChI:   InChI=1/C11H20O3/c1-7(12)9-5-8(11(9,2)3)6-10(13)14-4/h7-9,12H,5-6H2,1-4H3/t7-,8+,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.278 g/mol  logS: -1.74078  SlogP: 1.5926  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.148392  Sterimol/B1: 2.20999  Sterimol/B2: 2.59954  Sterimol/B3: 4.17737
  Sterimol/B4: 6.6016  Sterimol/L: 12.9722 
 
 Surface and Volume Properties
  Accessible surface: 424.419  Positive charged surface: 288.428  Negative charged surface: 88.5329  Volume: 211
  Hydrophobic surface: 303.306  Hydrophilic surface: 121.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.