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PUBCHEM-ZINC02046422

 MMsINC code: MMs02864999
Type: Neutral
Formula: C9H17NO3
SMILES:   OC(=O)C(NC(=O)C)CCCCC
InChI:   InChI=1/C9H17NO3/c1-3-4-5-6-8(9(12)13)10-7(2)11/h8H,3-6H2,1-2H3,(H,10,11)(H,12,13)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.5295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -1.84095  SlogP: 1.156  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676757  Sterimol/B1: 2.62408  Sterimol/B2: 3.3509  Sterimol/B3: 4.07431
  Sterimol/B4: 5.70312  Sterimol/L: 12.585 
 
 Surface and Volume Properties
  Accessible surface: 427.797  Positive charged surface: 293.731  Negative charged surface: 134.066  Volume: 191.875
  Hydrophobic surface: 274.144  Hydrophilic surface: 153.653
 
 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


MMs02865000
PUBCHEM-ZINC02046422