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PUBCHEM-ZINC01545856

 MMsINC code: MMs02814152
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)CCCNC(=O)C(C)(C)C
InChI:   InChI=1/C9H17NO3/c1-9(2,3)8(13)10-6-4-5-7(11)12/h4-6H2,1-3H3,(H,10,13)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=6.93691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.45531  SlogP: 1.0135  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0775284  Sterimol/B1: 2.72274  Sterimol/B2: 3.62333  Sterimol/B3: 3.62498
  Sterimol/B4: 4.30653  Sterimol/L: 14.2424 
 
 Surface and Volume Properties
  Accessible surface: 419.576  Positive charged surface: 288.077  Negative charged surface: 131.499  Volume: 191
  Hydrophobic surface: 237.762  Hydrophilic surface: 181.814
 
 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


MMs02814153
PUBCHEM-ZINC01545856