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NCID-ZINC01625715

 MMsINC code: MMs02272349
Type: Neutral
Formula: C15H24O3
SMILES:   OC1CC=2C1(C1C(CC(C1)(C)C)C(O)C=2CO)C
InChI:   InChI=1/C15H24O3/c1-14(2)5-8-11(6-14)15(3)10(4-12(15)17)9(7-16)13(8)18/h8,11-13,16-18H,4-7H2,1-3H3/t8-,11+,12-,13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.288 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.354 g/mol  logS: -2.20992  SlogP: 1.4731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.330847  Sterimol/B1: 3.65909  Sterimol/B2: 3.99373  Sterimol/B3: 4.25632
  Sterimol/B4: 5.41817  Sterimol/L: 11.2924 
 
 Surface and Volume Properties
  Accessible surface: 445.554  Positive charged surface: 327.981  Negative charged surface: 73.2211  Volume: 255.125
  Hydrophobic surface: 285.928  Hydrophilic surface: 159.626
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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.