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PUBCHEM-ZINC05522772

 MMsINC code: MMs03296556
Type: Ionized
Formula: C23H22NO3-
SMILES:   O=C(N(Cc1ccccc1)Cc1ccccc1)C1C2CC(C=C2)C1C(=O)[O-]
InChI:   InChI=1/C23H23NO3/c25-22(20-18-11-12-19(13-18)21(20)23(26)27)24(14-16-7-3-1-4-8-16)15-17-9-5-2-6-10-17/h1-12,18-21H,13-15H2,(H,26,27)/p-1/t18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.433 g/mol  logS: -3.79385  SlogP: 2.9364  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106029  Sterimol/B1: 2.4306  Sterimol/B2: 3.49536  Sterimol/B3: 4.06166
  Sterimol/B4: 10.347  Sterimol/L: 14.4245 
 
 Surface and Volume Properties
  Accessible surface: 586.983  Positive charged surface: 340.061  Negative charged surface: 246.922  Volume: 363
  Hydrophobic surface: 472.793  Hydrophilic surface: 114.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03296555
PUBCHEM-ZINC05522772