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NCID-ZINC01667824

 MMsINC code: MMs02303927
Type: Neutral
Formula: C11H21NO3
SMILES:   O(C(=O)CCOCCN1CC1)CCCC
InChI:   InChI=1/C11H21NO3/c1-2-3-8-15-11(13)4-9-14-10-7-12-5-6-12/h2-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.8469 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.293 g/mol  logS: -1.1142  SlogP: 1.052  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0218881  Sterimol/B1: 2.75092  Sterimol/B2: 2.95294  Sterimol/B3: 3.33458
  Sterimol/B4: 4.51139  Sterimol/L: 18.2946 
 
 Surface and Volume Properties
  Accessible surface: 513.835  Positive charged surface: 393.258  Negative charged surface: 120.577  Volume: 233.375
  Hydrophobic surface: 441.648  Hydrophilic surface: 72.187
 
 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


MMs02303928
NCID-ZINC01667824