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PUBCHEM-ZINC06438764

 MMsINC code: MMs03729248
Type: Ionized
Formula: C8H18NO3+
SMILES:   O1CC([NH2+]CC)C(OC)CC1O
InChI:   InChI=1/C8H17NO3/c1-3-9-6-5-12-8(10)4-7(6)11-2/h6-10H,3-5H2,1-2H3/p+1/t6-,7+,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.236 g/mol  logS: 0.02562  SlogP: -1.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232022  Sterimol/B1: 2.56531  Sterimol/B2: 4.274  Sterimol/B3: 4.79589
  Sterimol/B4: 5.01  Sterimol/L: 10.3163 
 
 Surface and Volume Properties
  Accessible surface: 391.5  Positive charged surface: 334.08  Negative charged surface: 57.4203  Volume: 180.625
  Hydrophobic surface: 284.752  Hydrophilic surface: 106.748
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03729247
PUBCHEM-ZINC06438764