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NCID-ZINC01759076

 MMsINC code: MMs02366341
Type: Ionized
Formula: C7H18NO+
SMILES:   OC(C([NH3+])CC)CCC
InChI:   InChI=1/C7H17NO/c1-3-5-7(9)6(8)4-2/h6-7,9H,3-5,8H2,1-2H3/p+1/t6-,7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=8.35508 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 132.227 g/mol  logS: -0.62815  SlogP: 0.1679  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126411  Sterimol/B1: 2.62409  Sterimol/B2: 3.3624  Sterimol/B3: 3.40936
  Sterimol/B4: 4.04871  Sterimol/L: 12.2471 
 
 Surface and Volume Properties
  Accessible surface: 361.089  Positive charged surface: 294.26  Negative charged surface: 66.8285  Volume: 157.5
  Hydrophobic surface: 235.357  Hydrophilic surface: 125.732
 
 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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MMs02366340
NCID-ZINC01759076