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NCID-ZINC05574030

 MMsINC code: MMs02476904
Type: Neutral
Formula: C15H22O4
SMILES:   O1C23C4(OC4C(C2)(C)C)C(CCC3(O)C(C)C1=O)C
InChI:   InChI=1/C15H22O4/c1-8-5-6-13(17)9(2)10(16)18-14(13)7-12(3,4)11-15(8,14)19-11/h8-9,11,17H,5-7H2,1-4H3/t8-,9-,11+,13-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.23202  SlogP: 1.6466  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.294314  Sterimol/B1: 2.27713  Sterimol/B2: 3.46643  Sterimol/B3: 4.57251
  Sterimol/B4: 8.3235  Sterimol/L: 10.5224 
 
 Surface and Volume Properties
  Accessible surface: 447.73  Positive charged surface: 295.826  Negative charged surface: 151.904  Volume: 258.125
  Hydrophobic surface: 292.201  Hydrophilic surface: 155.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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.