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CHEMBLOCK-ZINC02522351

 MMsINC code: MMs00532783
Type: Ionized
Formula: C10H22NO+
SMILES:   O=C(CC(C)C)C[NH2+]C(C)(C)C
InChI:   InChI=1/C10H21NO/c1-8(2)6-9(12)7-11-10(3,4)5/h8,11H,6-7H2,1-5H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=23.524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.292 g/mol  logS: -1.88564  SlogP: 0.9635  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0920672  Sterimol/B1: 2.80241  Sterimol/B2: 3.19829  Sterimol/B3: 3.61533
  Sterimol/B4: 4.42892  Sterimol/L: 13.4794 
 
 Surface and Volume Properties
  Accessible surface: 426.262  Positive charged surface: 319.789  Negative charged surface: 106.473  Volume: 207.875
  Hydrophobic surface: 298.006  Hydrophilic surface: 128.256
 
 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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Parent related molecule:


MMs00532782
CHEMBLOCK-ZINC02522351