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PUBCHEM-ZINC00991911

 MMsINC code: MMs02751466
Type: Neutral
Formula: C23H21NO4
SMILES:   O(C(=O)c1ccccc1C)c1cc(N2C(=O)C3C(CC=C(C3)C)C2=O)ccc1
InChI:   InChI=1/C23H21NO4/c1-14-10-11-19-20(12-14)22(26)24(21(19)25)16-7-5-8-17(13-16)28-23(27)18-9-4-3-6-15(18)2/h3-10,13,19-20H,11-12H2,1-2H3/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.369 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -4.86697  SlogP: 4.05992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634413  Sterimol/B1: 2.35023  Sterimol/B2: 4.41732  Sterimol/B3: 5.32366
  Sterimol/B4: 5.44743  Sterimol/L: 19.3395 
 
 Surface and Volume Properties
  Accessible surface: 637.526  Positive charged surface: 377.137  Negative charged surface: 260.388  Volume: 356.5
  Hydrophobic surface: 546.81  Hydrophilic surface: 90.716
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.