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NCID-ZINC01555668

 MMsINC code: MMs02219307
Type: Neutral
Formula: C7H11NO2
SMILES:   O(CC#C)C(=O)NCCC
InChI:   InChI=1/C7H11NO2/c1-3-5-8-7(9)10-6-4-2/h2H,3,5-6H2,1H3,(H,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.17 g/mol  logS: -1.28756  SlogP: 0.755808  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027761  Sterimol/B1: 2.37466  Sterimol/B2: 2.37607  Sterimol/B3: 2.97929
  Sterimol/B4: 3.35486  Sterimol/L: 14.0831 
 
 Surface and Volume Properties
  Accessible surface: 370.463  Positive charged surface: 230.272  Negative charged surface: 140.19  Volume: 150.625
  Hydrophobic surface: 249.176  Hydrophilic surface: 121.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.