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PUBCHEM-ZINC02048393

 MMsINC code: MMs02865771
Type: Neutral
Formula: C8H15NO3
SMILES:   OC(=O)C(NC(=O)C)(CCC)C
InChI:   InChI=1/C8H15NO3/c1-4-5-8(3,7(11)12)9-6(2)10/h4-5H2,1-3H3,(H,9,10)(H,11,12)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.212 g/mol  logS: -1.13772  SlogP: 0.7659  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191963  Sterimol/B1: 2.56627  Sterimol/B2: 2.6305  Sterimol/B3: 4.21365
  Sterimol/B4: 4.86465  Sterimol/L: 12.066 
 
 Surface and Volume Properties
  Accessible surface: 375.226  Positive charged surface: 247.837  Negative charged surface: 127.388  Volume: 170.75
  Hydrophobic surface: 226.449  Hydrophilic surface: 148.777
 
 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


MMs02865772
PUBCHEM-ZINC02048393