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PUBCHEM-ZINC05383234

 MMsINC code: MMs03253506
Type: Neutral
Formula: C11H17NO3
SMILES:   O1CCN(CC1)CC#CCCOC(=O)C
InChI:   InChI=1/C11H17NO3/c1-11(13)15-8-4-2-3-5-12-6-9-14-10-7-12/h4-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 211.261 g/mol  logS: -1.0056  SlogP: 0.275208  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403524  Sterimol/B1: 3.04681  Sterimol/B2: 3.22829  Sterimol/B3: 3.60993
  Sterimol/B4: 4.78843  Sterimol/L: 15.5699 
 
 Surface and Volume Properties
  Accessible surface: 468.619  Positive charged surface: 361.87  Negative charged surface: 106.749  Volume: 218.25
  Hydrophobic surface: 367.947  Hydrophilic surface: 100.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03253507
PUBCHEM-ZINC05383234