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PUBCHEM-ZINC05523603

 MMsINC code: MMs03296810
Type: Ionized
Formula: C12H28NO+
SMILES:   OC(C[NH2+]C(CCCC)CCCC)C
InChI:   InChI=1/C12H27NO/c1-4-6-8-12(9-7-5-2)13-10-11(3)14/h11-14H,4-10H2,1-3H3/p+1/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.2175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.362 g/mol  logS: -2.5766  SlogP: 1.6796  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0784682  Sterimol/B1: 2.55646  Sterimol/B2: 2.76583  Sterimol/B3: 3.31632
  Sterimol/B4: 10.3973  Sterimol/L: 13.3933 
 
 Surface and Volume Properties
  Accessible surface: 511.206  Positive charged surface: 421.268  Negative charged surface: 89.9382  Volume: 249
  Hydrophobic surface: 396.558  Hydrophilic surface: 114.648
 
 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:


MMs03296809
PUBCHEM-ZINC05523603