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NCID-ZINC04982970

 MMsINC code: MMs02423504
Type: Neutral
Formula: C15H18O4
SMILES:   O1C2C(C(=C)C1=O)C(O)C1(C(C=CC1=O)C(C2)C)C
InChI:   InChI=1/C15H18O4/c1-7-6-10-12(8(2)14(18)19-10)13(17)15(3)9(7)4-5-11(15)16/h4-5,7,9-10,12-13,17H,2,6H2,1,3H3/t7-,9-,10+,12+,13+,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.305 g/mol  logS: -1.97565  SlogP: 1.2463  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.401849  Sterimol/B1: 2.57145  Sterimol/B2: 3.28897  Sterimol/B3: 4.6203
  Sterimol/B4: 7.03125  Sterimol/L: 10.7679 
 
 Surface and Volume Properties
  Accessible surface: 420.616  Positive charged surface: 254.554  Negative charged surface: 166.061  Volume: 244.125
  Hydrophobic surface: 237.473  Hydrophilic surface: 183.143
 
 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.