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NCID-ZINC04543399

 MMsINC code: MMs02391006
Type: Neutral
Formula: C15H20O6
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(CC1O)C
InChI:   InChI=1/C15H20O6/c1-7-3-9-14(5-16,11(19)10(7)18)13(2)4-8(17)12(21-9)15(13)6-20-15/h3,8-9,11-12,16-17,19H,4-6H2,1-2H3/t8-,9+,11+,12-,13-,14+,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 296.319 g/mol  logS: -1.14844  SlogP: -0.8377  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.347357  Sterimol/B1: 3.7966  Sterimol/B2: 3.85787  Sterimol/B3: 3.98384
  Sterimol/B4: 5.71216  Sterimol/L: 11.6021 
 
 Surface and Volume Properties
  Accessible surface: 443.311  Positive charged surface: 298.508  Negative charged surface: 144.803  Volume: 260.875
  Hydrophobic surface: 255.957  Hydrophilic surface: 187.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 7
 
 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.