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NCID-ZINC05706800

 MMsINC code: MMs02487572
Type: Neutral
Formula: C23H28N2O5
SMILES:   O(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCC)C(O)=O
InChI:   InChI=1/C23H28N2O5/c1-2-3-14-19(22(27)28)24-21(26)20(15-17-10-6-4-7-11-17)25-23(29)30-16-18-12-8-5-9-13-18/h4-13,19-20H,2-3,14-16H2,1H3,(H,24,26)(H,25,29)(H,27,28)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.1339 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.486 g/mol  logS: -5.16503  SlogP: 3.55007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777078  Sterimol/B1: 2.43431  Sterimol/B2: 4.86718  Sterimol/B3: 6.2407
  Sterimol/B4: 7.49766  Sterimol/L: 19.249 
 
 Surface and Volume Properties
  Accessible surface: 721.759  Positive charged surface: 452.683  Negative charged surface: 269.076  Volume: 403.625
  Hydrophobic surface: 535.545  Hydrophilic surface: 186.214
 
 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


MMs02487573
NCID-ZINC05706800