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PUBCHEM-ZINC04203053

 MMsINC code: MMs03099347
Type: Neutral
Formula: C12H21NO4
SMILES:   O(C(=O)C1CNC(C(OCC)=O)C1CC)CC
InChI:   InChI=1/C12H21NO4/c1-4-8-9(11(14)16-5-2)7-13-10(8)12(15)17-6-3/h8-10,13H,4-7H2,1-3H3/t8-,9+,10+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.2495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.303 g/mol  logS: -1.65232  SlogP: 0.7268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.103661  Sterimol/B1: 2.23959  Sterimol/B2: 2.51057  Sterimol/B3: 4.62049
  Sterimol/B4: 6.5157  Sterimol/L: 16.1776 
 
 Surface and Volume Properties
  Accessible surface: 499.275  Positive charged surface: 373.363  Negative charged surface: 125.912  Volume: 243
  Hydrophobic surface: 351.694  Hydrophilic surface: 147.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.