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PUBCHEM-ZINC00244185

 MMsINC code: MMs02644932
Type: Ionized
Formula: C17H28NO+
SMILES:   O1CCC(CC1(C)C)C(Cc1ccccc1)CC[NH3+]
InChI:   InChI=1/C17H27NO/c1-17(2)13-16(9-11-19-17)15(8-10-18)12-14-6-4-3-5-7-14/h3-7,15-16H,8-13,18H2,1-2H3/p+1/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2725 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.417 g/mol  logS: -3.1042  SlogP: 2.68247  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183212  Sterimol/B1: 2.62872  Sterimol/B2: 4.07815  Sterimol/B3: 5.04488
  Sterimol/B4: 6.98282  Sterimol/L: 13.0636 
 
 Surface and Volume Properties
  Accessible surface: 514.766  Positive charged surface: 394.577  Negative charged surface: 120.189  Volume: 296.75
  Hydrophobic surface: 400.724  Hydrophilic surface: 114.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs02644931
PUBCHEM-ZINC00244185