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NCID-ZINC05648095

 MMsINC code: MMs02482767
Type: Neutral
Formula: C15H20O4
SMILES:   o1c2c(C(O)C3(C(C(O)CCC3C)C2=O)C)c(c1)C
InChI:   InChI=1/C15H20O4/c1-7-6-19-13-10(7)14(18)15(3)8(2)4-5-9(16)11(15)12(13)17/h6,8-9,11,14,16,18H,4-5H2,1-3H3/t8-,9+,11-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.321 g/mol  logS: -2.6231  SlogP: 2.32652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162273  Sterimol/B1: 3.35428  Sterimol/B2: 3.74669  Sterimol/B3: 3.89967
  Sterimol/B4: 5.99233  Sterimol/L: 12.1319 
 
 Surface and Volume Properties
  Accessible surface: 438.362  Positive charged surface: 282.203  Negative charged surface: 156.159  Volume: 250.875
  Hydrophobic surface: 297.612  Hydrophilic surface: 140.75
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.