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PUBCHEM-ZINC03705456

 MMsINC code: MMs03051258
Type: Ionized
Formula: C14H24NO+
SMILES:   O(CC)c1ccc(cc1C(CC)C)C([NH3+])C
InChI:   InChI=1/C14H23NO/c1-5-10(3)13-9-12(11(4)15)7-8-14(13)16-6-2/h7-11H,5-6,15H2,1-4H3/p+1/t10-,11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 222.352 g/mol  logS: -3.43634  SlogP: 2.9972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.190274  Sterimol/B1: 2.24577  Sterimol/B2: 2.90587  Sterimol/B3: 6.12686
  Sterimol/B4: 6.79896  Sterimol/L: 12.8804 
 
 Surface and Volume Properties
  Accessible surface: 496.014  Positive charged surface: 384.641  Negative charged surface: 111.373  Volume: 257.5
  Hydrophobic surface: 352.984  Hydrophilic surface: 143.03
 
 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:


MMs03051257
PUBCHEM-ZINC03705456