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NCID-ZINC01596023

 MMsINC code: MMs02250184
Type: Neutral
Formula: C21H24O6
SMILES:   O(C)c1c2c(c3c(c1)C(CC(O)=O)C(CC3)(C(OC)=O)C)c(OC)ccc2
InChI:   InChI=1/C21H24O6/c1-21(20(24)27-4)9-8-12-14(15(21)11-18(22)23)10-17(26-3)13-6-5-7-16(25-2)19(12)13/h5-7,10,15H,8-9,11H2,1-4H3,(H,22,23)/t15-,21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=164.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.417 g/mol  logS: -4.21638  SlogP: 3.54077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113434  Sterimol/B1: 3.22385  Sterimol/B2: 4.73762  Sterimol/B3: 5.81764
  Sterimol/B4: 7.24201  Sterimol/L: 15.1919 
 
 Surface and Volume Properties
  Accessible surface: 587.607  Positive charged surface: 443.845  Negative charged surface: 133.382  Volume: 342.75
  Hydrophobic surface: 491.535  Hydrophilic surface: 96.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.