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CHEMBLOCK-ZINC04344149

 MMsINC code: MMs00548469
Type: Neutral
Formula: C11H17NO
SMILES:   O=C(C)C1CCCCC1NCC#C
InChI:   InChI=1/C11H17NO/c1-3-8-12-11-7-5-4-6-10(11)9(2)13/h1,10-12H,4-8H2,2H3/t10-,11+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.8384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.263 g/mol  logS: -1.64069  SlogP: 1.35701  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130244  Sterimol/B1: 2.335  Sterimol/B2: 2.77864  Sterimol/B3: 3.38345
  Sterimol/B4: 7.88613  Sterimol/L: 12.4108 
 
 Surface and Volume Properties
  Accessible surface: 411.38  Positive charged surface: 257.595  Negative charged surface: 153.786  Volume: 199.75
  Hydrophobic surface: 347.496  Hydrophilic surface: 63.884
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00548470
CHEMBLOCK-ZINC04344149