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PUBCHEM-ZINC03100953

 MMsINC code: MMs02993733
Type: Neutral
Formula: C10H19NO3
SMILES:   O1CCN(CC1)CC(C(OCC)=O)C
InChI:   InChI=1/C10H19NO3/c1-3-14-10(12)9(2)8-11-4-6-13-7-5-11/h9H,3-8H2,1-2H3/t9-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.4922 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.266 g/mol  logS: -0.59898  SlogP: 0.5178  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0881111  Sterimol/B1: 3.23644  Sterimol/B2: 3.39001  Sterimol/B3: 3.72672
  Sterimol/B4: 4.07309  Sterimol/L: 14.4327 
 
 Surface and Volume Properties
  Accessible surface: 435.957  Positive charged surface: 353.059  Negative charged surface: 82.8983  Volume: 207.875
  Hydrophobic surface: 346.73  Hydrophilic surface: 89.227
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02993734
PUBCHEM-ZINC03100953