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ENAMINE-ZINC03514417

 MMsINC code: MMs01485176
Type: Neutral
Formula: C20H19NO7
SMILES:   O1CCOc2c1cc(cc2)C(OC(C(=O)NCc1cc2OCOc2cc1)C)=O
InChI:   InChI=1/C20H19NO7/c1-12(19(22)21-10-13-2-4-16-17(8-13)27-11-26-16)28-20(23)14-3-5-15-18(9-14)25-7-6-24-15/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,21,22)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.372 g/mol  logS: -4.23899  SlogP: 2.3146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0366562  Sterimol/B1: 2.25799  Sterimol/B2: 2.57158  Sterimol/B3: 5.45395
  Sterimol/B4: 5.46037  Sterimol/L: 21.6153 
 
 Surface and Volume Properties
  Accessible surface: 664.629  Positive charged surface: 447.484  Negative charged surface: 217.145  Volume: 344.5
  Hydrophobic surface: 491.104  Hydrophilic surface: 173.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.