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NCID-ZINC01706733

 MMsINC code: MMs02335164
Type: Ionized
Formula: C7H16NO+
SMILES:   OC(C)C1CCC[NH2+]C1
InChI:   InChI=1/C7H15NO/c1-6(9)7-3-2-4-8-5-7/h6-9H,2-5H2,1H3/p+1/t6-,7+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.69006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.211 g/mol  logS: -0.08647  SlogP: -0.6594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180281  Sterimol/B1: 2.57059  Sterimol/B2: 3.04199  Sterimol/B3: 3.71215
  Sterimol/B4: 4.21718  Sterimol/L: 10.3004 
 
 Surface and Volume Properties
  Accessible surface: 329.246  Positive charged surface: 283.923  Negative charged surface: 45.3233  Volume: 147.875
  Hydrophobic surface: 219.565  Hydrophilic surface: 109.681
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02335163
NCID-ZINC01706733