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NCID-ZINC01678507

 MMsINC code: MMs02313256
Type: Ionized
Formula: C9H20NO+
SMILES:   O=CC(C[NH2+]C(C)(C)C)(C)C
InChI:   InChI=1/C9H19NO/c1-8(2,3)10-6-9(4,5)7-11/h7,10H,6H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.2716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 158.265 g/mol  logS: -0.63273  SlogP: 0.5734  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.255256  Sterimol/B1: 2.37081  Sterimol/B2: 3.41788  Sterimol/B3: 4.18688
  Sterimol/B4: 4.94383  Sterimol/L: 10.847 
 
 Surface and Volume Properties
  Accessible surface: 383.918  Positive charged surface: 277.653  Negative charged surface: 106.265  Volume: 188.75
  Hydrophobic surface: 253.729  Hydrophilic surface: 130.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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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MMs02313255
NCID-ZINC01678507