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PUBCHEM-ZINC05103902

 MMsINC code: MMs03200651
Type: Ionized
Formula: C21H22NO3+
SMILES:   O1C=2C(C=CC(=O)C=2C[NH+]2CCCC2)=C(O)C(c2ccccc2)=C1C
InChI:   InChI=1/C21H21NO3/c1-14-19(15-7-3-2-4-8-15)20(24)16-9-10-18(23)17(21(16)25-14)13-22-11-5-6-12-22/h2-4,7-10,24H,5-6,11-13H2,1H3/p+1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=52.5761 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.411 g/mol  logS: -4.61901  SlogP: 2.3316  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755154  Sterimol/B1: 2.15215  Sterimol/B2: 2.69533  Sterimol/B3: 4.76998
  Sterimol/B4: 8.11281  Sterimol/L: 17.1762 
 
 Surface and Volume Properties
  Accessible surface: 592.973  Positive charged surface: 403.05  Negative charged surface: 184.804  Volume: 333.625
  Hydrophobic surface: 514.248  Hydrophilic surface: 78.725
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs03200650
PUBCHEM-ZINC05103902