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CHEMBRIDGE-ZINC02822225

 MMsINC code: MMs00719141
Type: Ionized
Formula: C18H30NO3+
SMILES:   O(CCOCC[NH+]1CC(CC(C1)C)C)c1cc(OC)ccc1
InChI:   InChI=1/C18H29NO3/c1-15-11-16(2)14-19(13-15)7-8-21-9-10-22-18-6-4-5-17(12-18)20-3/h4-6,12,15-16H,7-11,13-14H2,1-3H3/p+1/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.442 g/mol  logS: -2.65947  SlogP: 1.6514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185763  Sterimol/B1: 2.13221  Sterimol/B2: 3.26887  Sterimol/B3: 5.24139
  Sterimol/B4: 9.23352  Sterimol/L: 13.8666 
 
 Surface and Volume Properties
  Accessible surface: 593.356  Positive charged surface: 491.722  Negative charged surface: 101.634  Volume: 332
  Hydrophobic surface: 532.195  Hydrophilic surface: 61.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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:


MMs00719140
CHEMBRIDGE-ZINC02822225