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ENAMINE-ZINC03000034

 MMsINC code: MMs01288891
Type: Neutral
Formula: C25H27NO6
SMILES:   O1c2c(cc(CC)c(OC(=O)C(NC(OCc3ccccc3)=O)CCC)c2)C(=CC1=O)C
InChI:   InChI=1/C25H27NO6/c1-4-9-20(26-25(29)30-15-17-10-7-6-8-11-17)24(28)32-21-14-22-19(13-18(21)5-2)16(3)12-23(27)31-22/h6-8,10-14,20H,4-5,9,15H2,1-3H3,(H,26,29)/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.0646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.492 g/mol  logS: -7.18474  SlogP: 4.83817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101645  Sterimol/B1: 2.09862  Sterimol/B2: 5.22485  Sterimol/B3: 6.1385
  Sterimol/B4: 10.6064  Sterimol/L: 19.8054 
 
 Surface and Volume Properties
  Accessible surface: 769.663  Positive charged surface: 468.768  Negative charged surface: 300.895  Volume: 420.875
  Hydrophobic surface: 584.964  Hydrophilic surface: 184.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.