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ENAMINE-ZINC05199718

 MMsINC code: MMs01595876
Type: Neutral
Formula: C21H19NO7
SMILES:   o1c2c(cccc2)c(COC)c1C(OC(C(=O)Nc1cc2OCOc2cc1)C)=O
InChI:   InChI=1/C21H19NO7/c1-12(20(23)22-13-7-8-17-18(9-13)27-11-26-17)28-21(24)19-15(10-25-2)14-5-3-4-6-16(14)29-19/h3-9,12H,10-11H2,1-2H3,(H,22,23)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.644 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.383 g/mol  logS: -5.7598  SlogP: 3.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0383178  Sterimol/B1: 2.28042  Sterimol/B2: 3.85835  Sterimol/B3: 5.47626
  Sterimol/B4: 7.80732  Sterimol/L: 20.002 
 
 Surface and Volume Properties
  Accessible surface: 679.367  Positive charged surface: 448.154  Negative charged surface: 226.254  Volume: 359.625
  Hydrophobic surface: 517.524  Hydrophilic surface: 161.843
 
 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.