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OAKWOOD-ZINC04294472

 MMsINC code: MMs02552110
Type: Neutral
Formula: C7H11NO3
SMILES:   OC(=O)C(=O)N1CCCCC1
InChI:   InChI=1/C7H11NO3/c9-6(7(10)11)8-4-2-1-3-5-8/h1-5H2,(H,10,11)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.7909 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 157.169 g/mol  logS: -0.40711  SlogP: 0.0835  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121585  Sterimol/B1: 2.86307  Sterimol/B2: 3.12091  Sterimol/B3: 3.4205
  Sterimol/B4: 4.38583  Sterimol/L: 10.581 
 
 Surface and Volume Properties
  Accessible surface: 330.902  Positive charged surface: 237.154  Negative charged surface: 93.748  Volume: 144.375
  Hydrophobic surface: 199.635  Hydrophilic surface: 131.267
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552111
OAKWOOD-ZINC04294472