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PUBCHEM-ZINC05973474

 MMsINC code: MMs03469044
Type: Neutral
Formula: C9H19NO3
SMILES:   OC1C(N(CC1O)CCCC)CO
InChI:   InChI=1/C9H19NO3/c1-2-3-4-10-5-8(12)9(13)7(10)6-11/h7-9,11-13H,2-6H2,1H3/t7-,8-,9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.3509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 189.255 g/mol  logS: -0.07385  SlogP: -0.8152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146805  Sterimol/B1: 3.17487  Sterimol/B2: 3.70183  Sterimol/B3: 3.83169
  Sterimol/B4: 4.37149  Sterimol/L: 12.1788 
 
 Surface and Volume Properties
  Accessible surface: 413.03  Positive charged surface: 339.605  Negative charged surface: 73.4244  Volume: 194
  Hydrophobic surface: 254.411  Hydrophilic surface: 158.619
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs03469045
PUBCHEM-ZINC05973474