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NCID-ZINC01593272

 MMsINC code: MMs02247608
Type: Ionized
Formula: C11H22NO2+
SMILES:   O(C(=O)C([NH+]1CCCCCC1)C)CC
InChI:   InChI=1/C11H21NO2/c1-3-14-11(13)10(2)12-8-6-4-5-7-9-12/h10H,3-9H2,1-2H3/p+1/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.302 g/mol  logS: -1.48255  SlogP: 0.3969  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122008  Sterimol/B1: 3.43995  Sterimol/B2: 3.46553  Sterimol/B3: 3.71073
  Sterimol/B4: 4.18793  Sterimol/L: 13.7842 
 
 Surface and Volume Properties
  Accessible surface: 440.278  Positive charged surface: 359.02  Negative charged surface: 81.258  Volume: 219.125
  Hydrophobic surface: 369.148  Hydrophilic surface: 71.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs02247607
NCID-ZINC01593272