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CHEMBRIDGE-ZINC04842317

 MMsINC code: MMs00799618
Type: Ionized
Formula: C19H32NO4+
SMILES:   O1C(C[NH+](CC1C)CCOCCOc1cc(OC(C)C)ccc1)C
InChI:   InChI=1/C19H31NO4/c1-15(2)23-19-7-5-6-18(12-19)22-11-10-21-9-8-20-13-16(3)24-17(4)14-20/h5-7,12,15-17H,8-11,13-14H2,1-4H3/p+1/t16-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7851 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.468 g/mol  logS: -3.1021  SlogP: 1.5613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124999  Sterimol/B1: 3.00761  Sterimol/B2: 3.98071  Sterimol/B3: 6.276
  Sterimol/B4: 6.27841  Sterimol/L: 17.6564 
 
 Surface and Volume Properties
  Accessible surface: 669.747  Positive charged surface: 521.816  Negative charged surface: 147.931  Volume: 360.125
  Hydrophobic surface: 560.899  Hydrophilic surface: 108.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00799617
CHEMBRIDGE-ZINC04842317