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BACHEM-ZINC02392292

 MMsINC code: MMs00483143
Type: Neutral
Formula: C24H21NO5
SMILES:   O(CC1c2c(-c3c1cccc3)cccc2)C(=O)NC(C(O)C(O)=O)c1ccccc1
InChI:   InChI=1/C24H21NO5/c26-22(23(27)28)21(15-8-2-1-3-9-15)25-24(29)30-14-20-18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13,20-22,26H,14H2,(H,25,29)(H,27,28)/t21-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.0046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.65384  SlogP: 3.8074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868043  Sterimol/B1: 2.10775  Sterimol/B2: 5.5918  Sterimol/B3: 5.7038
  Sterimol/B4: 7.30638  Sterimol/L: 17.9303 
 
 Surface and Volume Properties
  Accessible surface: 665.614  Positive charged surface: 367.107  Negative charged surface: 289.113  Volume: 378.75
  Hydrophobic surface: 522.095  Hydrophilic surface: 143.519
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00483144
BACHEM-ZINC02392292