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NCID-ZINC04974461

 MMsINC code: MMs02422477
Type: Neutral
Formula: C25H23NO7
SMILES:   O(C(OCc1ccccc1)=O)c1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(O)=O
InChI:   InChI=1/C25H23NO7/c27-23(28)22(26-24(29)31-16-19-7-3-1-4-8-19)15-18-11-13-21(14-12-18)33-25(30)32-17-20-9-5-2-6-10-20/h1-14,22H,15-17H2,(H,26,29)(H,27,28)/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.459 g/mol  logS: -5.62392  SlogP: 4.85707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480679  Sterimol/B1: 2.43694  Sterimol/B2: 3.56377  Sterimol/B3: 4.32277
  Sterimol/B4: 12.1184  Sterimol/L: 19.5338 
 
 Surface and Volume Properties
  Accessible surface: 796.836  Positive charged surface: 442.073  Negative charged surface: 354.763  Volume: 419.125
  Hydrophobic surface: 605.347  Hydrophilic surface: 191.489
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02422478
NCID-ZINC04974461