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PUBCHEM-ZINC02015400

 MMsINC code: MMs02851749
Type: Ionized
Formula: C13H22NO+
SMILES:   OC(CCc1ccccc1)C[NH2+]C(C)C
InChI:   InChI=1/C13H21NO/c1-11(2)14-10-13(15)9-8-12-6-4-3-5-7-12/h3-7,11,13-15H,8-10H2,1-2H3/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 208.325 g/mol  logS: -1.81611  SlogP: 0.95187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0651788  Sterimol/B1: 2.17022  Sterimol/B2: 2.86412  Sterimol/B3: 4.07856
  Sterimol/B4: 4.9246  Sterimol/L: 15.756 
 
 Surface and Volume Properties
  Accessible surface: 489.539  Positive charged surface: 342.802  Negative charged surface: 146.737  Volume: 239.375
  Hydrophobic surface: 399.106  Hydrophilic surface: 90.433
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02851748
PUBCHEM-ZINC02015400