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PUBCHEM-ZINC03874632

 MMsINC code: MMs03082508
Type: Ionized
Formula: C14H30NO2+
SMILES:   OC(C([NH3+])CC1CCCCC1)C(O)CC(C)C
InChI:   InChI=1/C14H29NO2/c1-10(2)8-13(16)14(17)12(15)9-11-6-4-3-5-7-11/h10-14,16-17H,3-9,15H2,1-2H3/p+1/t12-,13-,14+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.399 g/mol  logS: -3.41489  SlogP: 1.3352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0721694  Sterimol/B1: 2.99631  Sterimol/B2: 3.00414  Sterimol/B3: 4.29585
  Sterimol/B4: 4.76212  Sterimol/L: 16.4246 
 
 Surface and Volume Properties
  Accessible surface: 524.555  Positive charged surface: 427.188  Negative charged surface: 97.3669  Volume: 276
  Hydrophobic surface: 378.763  Hydrophilic surface: 145.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03082507
PUBCHEM-ZINC03874632