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NCID-ZINC05618810

 MMsINC code: MMs02481124
Type: Neutral
Formula: C25H29NO7
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(N1CCCC1)C)c1cccc(OC)c1O
InChI:   InChI=1/C25H29NO7/c1-4-30-24(28)22-21(15-8-7-9-17(29-3)23(15)27)16-12-19-20(32-14-31-19)13-18(16)33-25(22,2)26-10-5-6-11-26/h7-9,12-13,21-22,27H,4-6,10-11,14H2,1-3H3/t21-,22+,25+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.966 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 455.507 g/mol  logS: -4.23042  SlogP: 3.6451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.270059  Sterimol/B1: 2.08935  Sterimol/B2: 2.53205  Sterimol/B3: 7.02893
  Sterimol/B4: 12.3583  Sterimol/L: 16.1497 
 
 Surface and Volume Properties
  Accessible surface: 682.73  Positive charged surface: 510.325  Negative charged surface: 172.405  Volume: 417.5
  Hydrophobic surface: 531.023  Hydrophilic surface: 151.707
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.