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NCID-ZINC01557678

 MMsINC code: MMs02220799
Type: Neutral
Formula: C15H22O4
SMILES:   o1cc(cc1)C(=O)CCC(CC(=O)C(O)C(C)C)C
InChI:   InChI=1/C15H22O4/c1-10(2)15(18)14(17)8-11(3)4-5-13(16)12-6-7-19-9-12/h6-7,9-11,15,18H,4-5,8H2,1-3H3/t11-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.337 g/mol  logS: -2.8306  SlogP: 2.8547  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0450967  Sterimol/B1: 2.6124  Sterimol/B2: 3.26173  Sterimol/B3: 3.85673
  Sterimol/B4: 4.5317  Sterimol/L: 17.7284 
 
 Surface and Volume Properties
  Accessible surface: 519.682  Positive charged surface: 300.694  Negative charged surface: 218.988  Volume: 271.5
  Hydrophobic surface: 359.593  Hydrophilic surface: 160.089
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.