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VITASM-ZINC04700794

 MMsINC code: MMs03958289
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCCC(=O)NCCCC
InChI:   InChI=1/C9H17NO3/c1-2-3-7-10-8(11)5-4-6-9(12)13/h2-7H2,1H3,(H,10,11)(H,12,13)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.38058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.76876  SlogP: 1.1576  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0226997  Sterimol/B1: 2.37472  Sterimol/B2: 2.37493  Sterimol/B3: 2.37577
  Sterimol/B4: 3.56287  Sterimol/L: 16.7876 
 
 Surface and Volume Properties
  Accessible surface: 437.611  Positive charged surface: 324.409  Negative charged surface: 113.202  Volume: 195.125
  Hydrophobic surface: 267.324  Hydrophilic surface: 170.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs03958290
VITASM-ZINC04700794