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PHARMEK-ZINC01884091

 MMsINC code: MMs02623880
Type: Neutral
Formula: C11H21NO3
SMILES:   O(C(=O)CC)C1CCN(CC1)CCOC
InChI:   InChI=1/C11H21NO3/c1-3-11(13)15-10-4-6-12(7-5-10)8-9-14-2/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.3479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -0.80075  SlogP: 1.0504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0707548  Sterimol/B1: 3.12785  Sterimol/B2: 3.57319  Sterimol/B3: 3.59691
  Sterimol/B4: 3.7892  Sterimol/L: 16.0665 
 
 Surface and Volume Properties
  Accessible surface: 479.433  Positive charged surface: 404.112  Negative charged surface: 75.3209  Volume: 224.875
  Hydrophobic surface: 418.792  Hydrophilic surface: 60.641
 
 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


MMs02623881
PHARMEK-ZINC01884091