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NCID-ZINC01679336

 MMsINC code: MMs02313911
Type: Neutral
Formula: C8H13NO3
SMILES:   OC(=O)C(=O)NC1CCCCC1
InChI:   InChI=1/C8H13NO3/c10-7(8(11)12)9-6-4-2-1-3-5-6/h6H,1-5H2,(H,9,10)(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.7034 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 171.196 g/mol  logS: -1.23009  SlogP: 0.5199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0934417  Sterimol/B1: 2.76327  Sterimol/B2: 3.29774  Sterimol/B3: 3.55737
  Sterimol/B4: 3.90065  Sterimol/L: 12.388 
 
 Surface and Volume Properties
  Accessible surface: 365.458  Positive charged surface: 250.423  Negative charged surface: 115.035  Volume: 162
  Hydrophobic surface: 212.258  Hydrophilic surface: 153.2
 
 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


MMs02313912
NCID-ZINC01679336