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NCID-ZINC05440125

 MMsINC code: MMs02463145
Type: Neutral
Formula: C15H20O7
SMILES:   O1CC12C1OC3C=C(C)C(=O)C(O)C3(CO)C2(C)C(O)C1O
InChI:   InChI=1/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9+,10-,11-,12+,13+,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=170.915 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.318 g/mol  logS: -0.74413  SlogP: -1.8669  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.335713  Sterimol/B1: 3.76913  Sterimol/B2: 3.97696  Sterimol/B3: 4.00728
  Sterimol/B4: 5.64486  Sterimol/L: 11.7791 
 
 Surface and Volume Properties
  Accessible surface: 445.361  Positive charged surface: 305.041  Negative charged surface: 140.32  Volume: 267.25
  Hydrophobic surface: 246.638  Hydrophilic surface: 198.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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.