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NCID-ZINC02562390

 MMsINC code: MMs02380306
Type: Ionized
Formula: C7H16NO3+
SMILES:   O1C(C)C(O)C([NH3+])CC1OC
InChI:   InChI=1/C7H15NO3/c1-4-7(9)5(8)3-6(10-2)11-4/h4-7,9H,3,8H2,1-2H3/p+1/t4-,5-,6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 162.209 g/mol  logS: 0.1012  SlogP: -1.2609  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162159  Sterimol/B1: 2.07138  Sterimol/B2: 3.04865  Sterimol/B3: 3.09854
  Sterimol/B4: 6.80683  Sterimol/L: 10.4573 
 
 Surface and Volume Properties
  Accessible surface: 358.482  Positive charged surface: 309.829  Negative charged surface: 48.6528  Volume: 161.75
  Hydrophobic surface: 233.379  Hydrophilic surface: 125.103
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 4
 
 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:


MMs02380305
NCID-ZINC02562390