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NCID-ZINC05554802

 MMsINC code: MMs02475307
Type: Neutral
Formula: C25H29NO6
SMILES:   O1c2c(cc3OCOc3c2)C(C(C(OCC)=O)C1(N1CCCC1)C)c1ccc(OC)cc1
InChI:   InChI=1/C25H29NO6/c1-4-29-24(27)23-22(16-7-9-17(28-3)10-8-16)18-13-20-21(31-15-30-20)14-19(18)32-25(23,2)26-11-5-6-12-26/h7-10,13-14,22-23H,4-6,11-12,15H2,1-3H3/t22-,23+,25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.508 g/mol  logS: -4.59237  SlogP: 3.9395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.331041  Sterimol/B1: 2.41976  Sterimol/B2: 2.5179  Sterimol/B3: 7.52212
  Sterimol/B4: 10.9998  Sterimol/L: 15.8488 
 
 Surface and Volume Properties
  Accessible surface: 679.297  Positive charged surface: 504.037  Negative charged surface: 175.261  Volume: 413.625
  Hydrophobic surface: 555.644  Hydrophilic surface: 123.653
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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: no related molecules available.