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CHEMBRIDGE-ZINC04842710

 MMsINC code: MMs00800055
Type: Ionized
Formula: C19H30NO4+
SMILES:   O1C(C[NH+](CC1C)CCOCCOc1ccccc1C(=O)CC)C
InChI:   InChI=1/C19H29NO4/c1-4-18(21)17-7-5-6-8-19(17)23-12-11-22-10-9-20-13-15(2)24-16(3)14-20/h5-8,15-16H,4,9-14H2,1-3H3/p+1/t15-,16+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.7421 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.452 g/mol  logS: -2.91134  SlogP: 1.3668  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984877  Sterimol/B1: 2.13348  Sterimol/B2: 3.57459  Sterimol/B3: 5.61107
  Sterimol/B4: 8.72457  Sterimol/L: 16.2724 
 
 Surface and Volume Properties
  Accessible surface: 666.373  Positive charged surface: 507.179  Negative charged surface: 159.194  Volume: 351.625
  Hydrophobic surface: 553.888  Hydrophilic surface: 112.485
 
 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:


MMs00800054
CHEMBRIDGE-ZINC04842710