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NCID-ZINC01616772

 MMsINC code: MMs02266147
Type: Neutral
Formula: C10H17NO3
SMILES:   O=C1NC(CCCC1)(C(OCC)=O)C
InChI:   InChI=1/C10H17NO3/c1-3-14-9(13)10(2)7-5-4-6-8(12)11-10/h3-7H2,1-2H3,(H,11,12)/t10-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.035 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.25 g/mol  logS: -1.46177  SlogP: 0.9984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299361  Sterimol/B1: 3.70599  Sterimol/B2: 4.47683  Sterimol/B3: 4.47764
  Sterimol/B4: 4.48779  Sterimol/L: 10.6412 
 
 Surface and Volume Properties
  Accessible surface: 397.058  Positive charged surface: 277.839  Negative charged surface: 119.22  Volume: 193.25
  Hydrophobic surface: 278.541  Hydrophilic surface: 118.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: no related molecules available.