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OTAVA-ZINC01977357

 MMsINC code: MMs02575416
Type: Neutral
Formula: C19H21NO3
SMILES:   O(C(C(=O)Nc1ccc(cc1)C)C)C(=O)CCc1ccccc1
InChI:   InChI=1/C19H21NO3/c1-14-8-11-17(12-9-14)20-19(22)15(2)23-18(21)13-10-16-6-4-3-5-7-16/h3-9,11-12,15H,10,13H2,1-2H3,(H,20,22)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.381 g/mol  logS: -4.50756  SlogP: 3.49799  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0404366  Sterimol/B1: 2.56778  Sterimol/B2: 3.08327  Sterimol/B3: 3.84034
  Sterimol/B4: 6.53829  Sterimol/L: 20.0188 
 
 Surface and Volume Properties
  Accessible surface: 613.804  Positive charged surface: 368.93  Negative charged surface: 244.873  Volume: 317.125
  Hydrophobic surface: 524.217  Hydrophilic surface: 89.587
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.