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CHEMBRIDGE-ZINC04652462

 MMsINC code: MMs00774491
Type: Neutral
Formula: C12H21NO3
SMILES:   OC(=O)CCCC(=O)NC1CCCCCC1
InChI:   InChI=1/C12H21NO3/c14-11(8-5-9-12(15)16)13-10-6-3-1-2-4-7-10/h10H,1-9H2,(H,13,14)(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.0603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.304 g/mol  logS: -1.71092  SlogP: 2.0803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0618375  Sterimol/B1: 2.61342  Sterimol/B2: 2.8009  Sterimol/B3: 3.98053
  Sterimol/B4: 4.91572  Sterimol/L: 15.839 
 
 Surface and Volume Properties
  Accessible surface: 472.828  Positive charged surface: 350.383  Negative charged surface: 122.445  Volume: 230.375
  Hydrophobic surface: 334.579  Hydrophilic surface: 138.249
 
 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


MMs00774492
CHEMBRIDGE-ZINC04652462