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PUBCHEM-ZINC02891929

 MMsINC code: MMs02955349
Type: Neutral
Formula: C23H22N2O7
SMILES:   O(C(C(O)=O)C)c1ccc(cc1OCC)\C=C\1/C(=O)N(c2ccccc2C)C(=O)NC/1=
O
InChI:   InChI=1/C23H22N2O7/c1-4-31-19-12-15(9-10-18(19)32-14(3)22(28)29)11-16-20(26)24-23(30)25(21(16)27)17-8-6-5-7-13(17)2/h5-12,14H,4H2,1-3H3,(H,28,29)(H,24,26,30)/b16-11-/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.961 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.436 g/mol  logS: -5.44046  SlogP: 2.91202  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167045  Sterimol/B1: 3.12136  Sterimol/B2: 3.68276  Sterimol/B3: 5.74301
  Sterimol/B4: 9.63251  Sterimol/L: 15.0071 
 
 Surface and Volume Properties
  Accessible surface: 710.016  Positive charged surface: 429.114  Negative charged surface: 280.902  Volume: 393.25
  Hydrophobic surface: 444.803  Hydrophilic surface: 265.213
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  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


MMs02955350
PUBCHEM-ZINC02891929