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VITASM-ZINC04784097

 MMsINC code: MMs03965478
Type: Neutral
Formula: C10H19NO3
SMILES:   OC(=O)CCCC(=O)NCCC(C)C
InChI:   InChI=1/C10H19NO3/c1-8(2)6-7-11-9(12)4-3-5-10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.51645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -1.28398  SlogP: 1.4036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0301274  Sterimol/B1: 2.14427  Sterimol/B2: 2.52075  Sterimol/B3: 3.44421
  Sterimol/B4: 4.48649  Sterimol/L: 16.7598 
 
 Surface and Volume Properties
  Accessible surface: 464.522  Positive charged surface: 335.898  Negative charged surface: 128.624  Volume: 209.125
  Hydrophobic surface: 271.879  Hydrophilic surface: 192.643
 
 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


MMs03965479
VITASM-ZINC04784097