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AURORAFEINCHEMIE-ZINC02123961

 MMsINC code: MMs00450917
Type: Neutral
Formula: C18H27NO4
SMILES:   O(CCC)c1ccc(cc1)C(=O)CCNC(C(CC)C)C(O)=O
InChI:   InChI=1/C18H27NO4/c1-4-12-23-15-8-6-14(7-9-15)16(20)10-11-19-17(18(21)22)13(3)5-2/h6-9,13,17,19H,4-5,10-12H2,1-3H3,(H,21,22)/t13-,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.417 g/mol  logS: -3.15982  SlogP: 3.1371  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027397  Sterimol/B1: 2.11414  Sterimol/B2: 3.76632  Sterimol/B3: 3.78555
  Sterimol/B4: 7.08173  Sterimol/L: 20.9921 
 
 Surface and Volume Properties
  Accessible surface: 631.833  Positive charged surface: 432.156  Negative charged surface: 199.676  Volume: 331.5
  Hydrophobic surface: 452.935  Hydrophilic surface: 178.898
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.