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NCID-ZINC05158397

 MMsINC code: MMs02444586
Type: Neutral
Formula: C21H24O6
SMILES:   O1C2c3oc(CC(CCC4=CC(OC4=O)CC12C)C(C)=C)c(c3)C(OC)=O
InChI:   InChI=1/C21H24O6/c1-11(2)12-5-6-13-7-14(25-19(13)22)10-21(3)18(27-21)17-9-15(20(23)24-4)16(8-12)26-17/h7,9,12,14,18H,1,5-6,8,10H2,2-4H3/t12-,14+,18-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -5.32856  SlogP: 3.76217  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.132123  Sterimol/B1: 3.07656  Sterimol/B2: 3.843  Sterimol/B3: 4.25243
  Sterimol/B4: 8.92629  Sterimol/L: 13.6394 
 
 Surface and Volume Properties
  Accessible surface: 584.618  Positive charged surface: 396.64  Negative charged surface: 187.978  Volume: 357
  Hydrophobic surface: 444.94  Hydrophilic surface: 139.678
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.