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NCID-ZINC01667837

 MMsINC code: MMs02303945
Type: Neutral
Formula: C11H21NO3
SMILES:   O(C(=O)CCOCCN1CC1)CC(C)C
InChI:   InChI=1/C11H21NO3/c1-10(2)9-15-11(13)3-7-14-8-6-12-4-5-12/h10H,3-9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.7156 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -0.80075  SlogP: 0.9079  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0366727  Sterimol/B1: 2.24982  Sterimol/B2: 2.71381  Sterimol/B3: 4.14009
  Sterimol/B4: 4.73391  Sterimol/L: 16.9812 
 
 Surface and Volume Properties
  Accessible surface: 508.82  Positive charged surface: 382.471  Negative charged surface: 126.349  Volume: 232.625
  Hydrophobic surface: 422.196  Hydrophilic surface: 86.624
 
 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


MMs02303946
NCID-ZINC01667837