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ENAMINE-ZINC03380221

 MMsINC code: MMs01406399
Type: Neutral
Formula: C24H25NO7
SMILES:   o1c2c(cccc2)c(COC(C)C)c1C(OC(C(=O)Nc1cc2OCCOc2cc1)C)=O
InChI:   InChI=1/C24H25NO7/c1-14(2)30-13-18-17-6-4-5-7-19(17)32-22(18)24(27)31-15(3)23(26)25-16-8-9-20-21(12-16)29-11-10-28-20/h4-9,12,14-15H,10-11,13H2,1-3H3,(H,25,26)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=112.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 439.464 g/mol  logS: -6.70872  SlogP: 4.5794  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0267137  Sterimol/B1: 2.59024  Sterimol/B2: 3.74013  Sterimol/B3: 4.36786
  Sterimol/B4: 9.3686  Sterimol/L: 20.7352 
 
 Surface and Volume Properties
  Accessible surface: 750.631  Positive charged surface: 493.57  Negative charged surface: 251.104  Volume: 410.625
  Hydrophobic surface: 583.408  Hydrophilic surface: 167.223
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.