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ENAMINE-ZINC06898071

 MMsINC code: MMs01711940
Type: Neutral
Formula: C20H21NO5
SMILES:   O(C)c1cccc(C(OCC(=O)NC2CCCc3c2cccc3)=O)c1O
InChI:   InChI=1/C20H21NO5/c1-25-17-11-5-9-15(19(17)23)20(24)26-12-18(22)21-16-10-4-7-13-6-2-3-8-14(13)16/h2-3,5-6,8-9,11,16,23H,4,7,10,12H2,1H3,(H,21,22)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.39 g/mol  logS: -4.29637  SlogP: 2.84687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392048  Sterimol/B1: 3.38698  Sterimol/B2: 4.04141  Sterimol/B3: 4.64685
  Sterimol/B4: 5.08744  Sterimol/L: 19.5739 
 
 Surface and Volume Properties
  Accessible surface: 630.727  Positive charged surface: 425.809  Negative charged surface: 204.918  Volume: 334.75
  Hydrophobic surface: 511.205  Hydrophilic surface: 119.522
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.