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PUBCHEM-ZINC02871408

 MMsINC code: MMs02948803
Type: Ionized
Formula: C18H30NO2+
SMILES:   O(CC(O)C[NH2+]C1CCCC1)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H29NO2/c1-18(2,3)14-8-10-17(11-9-14)21-13-16(20)12-19-15-6-4-5-7-15/h8-11,15-16,19-20H,4-7,12-13H2,1-3H3/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.443 g/mol  logS: -3.95077  SlogP: 2.2298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296385  Sterimol/B1: 2.31507  Sterimol/B2: 3.98285  Sterimol/B3: 4.01016
  Sterimol/B4: 4.90154  Sterimol/L: 19.5299 
 
 Surface and Volume Properties
  Accessible surface: 608.033  Positive charged surface: 466.935  Negative charged surface: 141.098  Volume: 325.5
  Hydrophobic surface: 507.663  Hydrophilic surface: 100.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs02948802
PUBCHEM-ZINC02871408