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NCID-ZINC05600233

 MMsINC code: MMs02478886
Type: Ionized
Formula: C9H18NO3+
SMILES:   O1CCOC1(CO)C1CCC[NH2+]C1
InChI:   InChI=1/C9H17NO3/c11-7-9(12-4-5-13-9)8-2-1-3-10-6-8/h8,10-11H,1-7H2/p+1/t8-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.4568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.247 g/mol  logS: -0.24934  SlogP: -1.3048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162945  Sterimol/B1: 2.51856  Sterimol/B2: 2.546  Sterimol/B3: 3.91542
  Sterimol/B4: 5.25066  Sterimol/L: 10.9097 
 
 Surface and Volume Properties
  Accessible surface: 376.85  Positive charged surface: 332.465  Negative charged surface: 44.3851  Volume: 187.5
  Hydrophobic surface: 276.23  Hydrophilic surface: 100.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02478885
NCID-ZINC05600233