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CHEMBLOCK-ZINC04753962

 MMsINC code: MMs00577454
Type: Ionized
Formula: C16H24NO2+
SMILES:   O1CCOC12CC(C([NH3+])C(C2)(C)C)c1ccccc1
InChI:   InChI=1/C16H23NO2/c1-15(2)11-16(18-8-9-19-16)10-13(14(15)17)12-6-4-3-5-7-12/h3-7,13-14H,8-11,17H2,1-2H3/p+1/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.373 g/mol  logS: -2.60921  SlogP: 1.9438  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206985  Sterimol/B1: 2.27577  Sterimol/B2: 2.9272  Sterimol/B3: 4.18669
  Sterimol/B4: 7.82969  Sterimol/L: 13.3208 
 
 Surface and Volume Properties
  Accessible surface: 487.589  Positive charged surface: 369.152  Negative charged surface: 118.437  Volume: 276.75
  Hydrophobic surface: 409.737  Hydrophilic surface: 77.852
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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:


MMs00577453
CHEMBLOCK-ZINC04753962