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NCID-ZINC05731911

 MMsINC code: MMs02491193
Type: Neutral
Formula: C21H24O7
SMILES:   O(C)c1cc(ccc1OC)C1c2cc(OC)c(OC)cc2CC(O)C1C(O)=O
InChI:   InChI=1/C21H24O7/c1-25-15-6-5-11(8-16(15)26-2)19-13-10-18(28-4)17(27-3)9-12(13)7-14(22)20(19)21(23)24/h5-6,8-10,14,19-20,22H,7H2,1-4H3,(H,23,24)/t14-,19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.416 g/mol  logS: -2.99754  SlogP: 2.47067  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.236821  Sterimol/B1: 2.59481  Sterimol/B2: 3.83458  Sterimol/B3: 6.67979
  Sterimol/B4: 7.7877  Sterimol/L: 14.9103 
 
 Surface and Volume Properties
  Accessible surface: 621.179  Positive charged surface: 515.112  Negative charged surface: 106.068  Volume: 354
  Hydrophobic surface: 481.694  Hydrophilic surface: 139.485
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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


MMs02491194
NCID-ZINC05731911