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PUBCHEM-ZINC02589218

 MMsINC code: MMs02905135
Type: Ionized
Formula: C17H28NO+
SMILES:   OC1(CC([NH+](CC1C)CCCC)C)c1ccccc1
InChI:   InChI=1/C17H27NO/c1-4-5-11-18-13-14(2)17(19,12-15(18)3)16-9-7-6-8-10-16/h6-10,14-15,19H,4-5,11-13H2,1-3H3/p+1/t14-,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.15496  SlogP: 2.299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121302  Sterimol/B1: 2.19515  Sterimol/B2: 3.78432  Sterimol/B3: 4.57368
  Sterimol/B4: 6.62159  Sterimol/L: 16.581 
 
 Surface and Volume Properties
  Accessible surface: 531.859  Positive charged surface: 388.072  Negative charged surface: 143.787  Volume: 297.5
  Hydrophobic surface: 446.353  Hydrophilic surface: 85.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs02905134
PUBCHEM-ZINC02589218