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PUBCHEM-ZINC06262140

 MMsINC code: MMs03645210
Type: Neutral
Formula: C11H17NO3
SMILES:   OC(=O)CCCNC(=O)CCCC#CC
InChI:   InChI=1/C11H17NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h4-9H2,1H3,(H,12,13)(H,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-2.83132 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.37075  SlogP: 1.16101  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165194  Sterimol/B1: 2.11187  Sterimol/B2: 2.37523  Sterimol/B3: 2.37538
  Sterimol/B4: 4.19454  Sterimol/L: 18.9704 
 
 Surface and Volume Properties
  Accessible surface: 494.557  Positive charged surface: 335.411  Negative charged surface: 159.146  Volume: 219
  Hydrophobic surface: 303.375  Hydrophilic surface: 191.182
 
 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


MMs03645211
PUBCHEM-ZINC06262140