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PUBCHEM-ZINC03581277

MMsINC code: MMs03017012

Type: Neutral
Formula: C16H26N2O4
SMILES:   OC(C(N)Cc1ccccc1)C(O)NC(CC(C)C)C(O)=O
InChI:   InChI=1/C16H26N2O4/c1-10(2)8-13(16(21)22)18-15(20)14(19)12(17)9-11-6-4-3-5-7-11/h3-7,10,12-15,18-20H,8-9,17H2,1-2H3,(H,21,22)/t12-,13+,14+,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=79.3579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.394 g/mol  logS: -1.90912  SlogP: 0.32457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0825438  Sterimol/B1: 2.47019  Sterimol/B2: 2.55084  Sterimol/B3: 4.56014
  Sterimol/B4: 6.97558  Sterimol/L: 16.6335 
 
 Surface and Volume Properties
  Accessible surface: 568.542  Positive charged surface: 373.877  Negative charged surface: 194.665  Volume: 312.25
  Hydrophobic surface: 357.118  Hydrophilic surface: 211.424
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  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.