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PUBCHEM-ZINC03747731

 MMsINC code: MMs03068585
Type: Neutral
Formula: C18H27NO3
SMILES:   O(CC)c1cc(C(C)C)c(cc1)CN1CCC(CC1)C(O)=O
InChI:   InChI=1/C18H27NO3/c1-4-22-16-6-5-15(17(11-16)13(2)3)12-19-9-7-14(8-10-19)18(20)21/h5-6,11,13-14H,4,7-10,12H2,1-3H3,(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.8908 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.418 g/mol  logS: -3.44298  SlogP: 3.7717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.130342  Sterimol/B1: 2.82948  Sterimol/B2: 2.89098  Sterimol/B3: 4.97829
  Sterimol/B4: 7.59145  Sterimol/L: 15.9516 
 
 Surface and Volume Properties
  Accessible surface: 570.745  Positive charged surface: 415.753  Negative charged surface: 154.993  Volume: 319.25
  Hydrophobic surface: 407.803  Hydrophilic surface: 162.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.