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NCID-ZINC04775887

 MMsINC code: MMs02404441
Type: Neutral
Formula: C9H17NO3
SMILES:   O(C(=O)CCOCCN1CC1)CC
InChI:   InChI=1/C9H17NO3/c1-2-13-9(11)3-7-12-8-6-10-4-5-10/h2-8H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 187.239 g/mol  logS: -0.39721  SlogP: 0.2718  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0308452  Sterimol/B1: 2.74583  Sterimol/B2: 2.92991  Sterimol/B3: 3.14964
  Sterimol/B4: 4.62814  Sterimol/L: 15.8236 
 
 Surface and Volume Properties
  Accessible surface: 453.194  Positive charged surface: 341.036  Negative charged surface: 112.158  Volume: 199.125
  Hydrophobic surface: 379.918  Hydrophilic surface: 73.276
 
 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


MMs02404442
NCID-ZINC04775887