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NCID-ZINC01570976

 MMsINC code: MMs02231185
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(NC(=O)C)CCC(C)C
InChI:   InChI=1/C9H17NO3/c1-6(2)4-5-8(9(12)13)10-7(3)11/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)/t8-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.3483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.84095  SlogP: 1.0119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146153  Sterimol/B1: 2.5668  Sterimol/B2: 3.58901  Sterimol/B3: 4.17107
  Sterimol/B4: 6.33232  Sterimol/L: 11.8238 
 
 Surface and Volume Properties
  Accessible surface: 412.834  Positive charged surface: 273.678  Negative charged surface: 139.156  Volume: 193.125
  Hydrophobic surface: 244.342  Hydrophilic surface: 168.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02231186
NCID-ZINC01570976