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NCID-ZINC01600723

MMsINC code: MMs02253808

Type: Neutral
Formula: C23H21NO4
SMILES:   O(C(C(C)c1ccccc1)c1ccccc1C)C(=O)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C23H21NO4/c1-16-8-6-7-11-21(16)22(17(2)18-9-4-3-5-10-18)28-23(25)19-12-14-20(15-13-19)24(26)27/h3-15,17,22H,1-2H3/t17-,22+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=120.086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.424 g/mol  logS: -6.8298  SlogP: 5.70052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.134171  Sterimol/B1: 2.31668  Sterimol/B2: 4.53618  Sterimol/B3: 5.82865
  Sterimol/B4: 6.16657  Sterimol/L: 17.9324 
 
 Surface and Volume Properties
  Accessible surface: 619.807  Positive charged surface: 311.229  Negative charged surface: 308.578  Volume: 364
  Hydrophobic surface: 494.553  Hydrophilic surface: 125.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.