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CHEMDIV-ZINC03646743

 MMsINC code: MMs00913527
Type: Neutral
Formula: C18H25NO3
SMILES:   OC(=O)CC(C(C)c1ccccc1)C(=O)NC1CCCCC1
InChI:   InChI=1/C18H25NO3/c1-13(14-8-4-2-5-9-14)16(12-17(20)21)18(22)19-15-10-6-3-7-11-15/h2,4-5,8-9,13,15-16H,3,6-7,10-12H2,1H3,(H,19,22)(H,20,21)/t13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.3199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 303.402 g/mol  logS: -3.21308  SlogP: 3.3299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127484  Sterimol/B1: 3.01335  Sterimol/B2: 4.21671  Sterimol/B3: 4.8901
  Sterimol/B4: 7.43606  Sterimol/L: 13.5697 
 
 Surface and Volume Properties
  Accessible surface: 547.726  Positive charged surface: 378.144  Negative charged surface: 169.583  Volume: 312
  Hydrophobic surface: 440.4  Hydrophilic surface: 107.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs00913528
CHEMDIV-ZINC03646743