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ENAMINE-ZINC03385095

MMsINC code: MMs01409893

Type: Neutral
Formula: C23H17NO5
SMILES:   O(c1ccc(cc1)C(OCCN1C(=O)c2c(cccc2)C1=O)=O)c1ccccc1
InChI:   InChI=1/C23H17NO5/c25-21-19-8-4-5-9-20(19)22(26)24(21)14-15-28-23(27)16-10-12-18(13-11-16)29-17-6-2-1-3-7-17/h1-13H,14-15H2

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=85.5611 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.391 g/mol  logS: -5.89351  SlogP: 3.9319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656535  Sterimol/B1: 2.51971  Sterimol/B2: 3.83464  Sterimol/B3: 4.57028
  Sterimol/B4: 7.86228  Sterimol/L: 16.599 
 
 Surface and Volume Properties
  Accessible surface: 650.196  Positive charged surface: 366.606  Negative charged surface: 283.59  Volume: 355.875
  Hydrophobic surface: 551.433  Hydrophilic surface: 98.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.