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NCID-ZINC01635514

 MMsINC code: MMs02279238
Type: Ionized
Formula: C7H18NO+
SMILES:   OC(CCC([NH3+])C)(C)C
InChI:   InChI=1/C7H17NO/c1-6(8)4-5-7(2,3)9/h6,9H,4-5,8H2,1-3H3/p+1/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.3596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.44014  SlogP: 0.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150446  Sterimol/B1: 2.34027  Sterimol/B2: 2.74566  Sterimol/B3: 3.78677
  Sterimol/B4: 4.22182  Sterimol/L: 11.0576 
 
 Surface and Volume Properties
  Accessible surface: 354.166  Positive charged surface: 283.762  Negative charged surface: 70.404  Volume: 157.625
  Hydrophobic surface: 206.371  Hydrophilic surface: 147.795
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02279237
NCID-ZINC01635514