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AURORAFEINCHEMIE-ZINC04028029

 MMsINC code: MMs00462550
Type: Ionized
Formula: C15H28NO2+
SMILES:   O(CC1C2[NH+](CCC1)CCCC2)C(=O)CCCC
InChI:   InChI=1/C15H27NO2/c1-2-3-9-15(17)18-12-13-7-6-11-16-10-5-4-8-14(13)16/h13-14H,2-12H2,1H3/p+1/t13-,14+/m0/s1

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Drug Similarity  
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Potential Energy
Epot(MMFF94)=13.0723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 254.394 g/mol  logS: -2.49464  SlogP: 1.5672  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664201  Sterimol/B1: 2.80301  Sterimol/B2: 4.07909  Sterimol/B3: 4.2991
  Sterimol/B4: 5.39199  Sterimol/L: 16.8494 
 
 Surface and Volume Properties
  Accessible surface: 537.329  Positive charged surface: 443.429  Negative charged surface: 93.8999  Volume: 279.875
  Hydrophobic surface: 462.112  Hydrophilic surface: 75.217
 
 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:


MMs00462549
AURORAFEINCHEMIE-ZINC04028029