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PUBCHEM-ZINC01456705

 MMsINC code: MMs02807753
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)C1CCCCC1C(=O)NC(C)c1ccc(cc1)C
InChI:   InChI=1/C17H23NO3/c1-11-7-9-13(10-8-11)12(2)18-16(19)14-5-3-4-6-15(14)17(20)21/h7-10,12,14-15H,3-6H2,1-2H3,(H,18,19)(H,20,21)/t12-,14-,15+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.1022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -3.42376  SlogP: 3.15872  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111948  Sterimol/B1: 2.63815  Sterimol/B2: 4.48044  Sterimol/B3: 5.29112
  Sterimol/B4: 5.4247  Sterimol/L: 15.1036 
 
 Surface and Volume Properties
  Accessible surface: 533.058  Positive charged surface: 348.195  Negative charged surface: 184.863  Volume: 294.625
  Hydrophobic surface: 418.541  Hydrophilic surface: 114.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02807754
PUBCHEM-ZINC01456705