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NCID-ZINC01676679

 MMsINC code: MMs02311819
Type: Ionized
Formula: C15H26NO+
SMILES:   OC(Cc1cc(ccc1C)C)C[NH2+]CC(C)C
InChI:   InChI=1/C15H25NO/c1-11(2)9-16-10-15(17)8-14-7-12(3)5-6-13(14)4/h5-7,11,15-17H,8-10H2,1-4H3/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.6732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.379 g/mol  logS: -2.63851  SlogP: 1.42621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678609  Sterimol/B1: 2.26829  Sterimol/B2: 3.52553  Sterimol/B3: 3.64555
  Sterimol/B4: 7.51879  Sterimol/L: 15.6812 
 
 Surface and Volume Properties
  Accessible surface: 530.598  Positive charged surface: 381.395  Negative charged surface: 149.203  Volume: 274.75
  Hydrophobic surface: 445.507  Hydrophilic surface: 85.091
 
 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:


MMs02311818
NCID-ZINC01676679