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MDPI-ZINC03846008

 MMsINC code: MMs02179432
Type: Neutral
Formula: C13H23NO3
SMILES:   OC1C2(CCC(C2(C)C)C1NC(OCC)=O)C
InChI:   InChI=1/C13H23NO3/c1-5-17-11(16)14-9-8-6-7-13(4,10(9)15)12(8,2)3/h8-10,15H,5-7H2,1-4H3,(H,14,16)/t8-,9-,10-,13+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.1697 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.331 g/mol  logS: -2.25246  SlogP: 1.9181  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157711  Sterimol/B1: 3.526  Sterimol/B2: 3.66269  Sterimol/B3: 4.44399
  Sterimol/B4: 4.64501  Sterimol/L: 13.7066 
 
 Surface and Volume Properties
  Accessible surface: 464.448  Positive charged surface: 337.68  Negative charged surface: 126.768  Volume: 246
  Hydrophobic surface: 325.516  Hydrophilic surface: 138.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.