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PUBCHEM-ZINC04173606

 MMsINC code: MMs03096103
Type: Neutral
Formula: C19H25NO3
SMILES:   OC(=O)C1C2CC(CC2)C1C(=O)NC(C)c1cc(C)c(cc1)C
InChI:   InChI=1/C19H25NO3/c1-10-4-5-13(8-11(10)2)12(3)20-18(21)16-14-6-7-15(9-14)17(16)19(22)23/h4-5,8,12,14-17H,6-7,9H2,1-3H3,(H,20,21)(H,22,23)/t12-,14-,15+,16+,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.6917 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 315.413 g/mol  logS: -4.31086  SlogP: 3.32304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0814435  Sterimol/B1: 3.53264  Sterimol/B2: 3.56662  Sterimol/B3: 4.37931
  Sterimol/B4: 5.73212  Sterimol/L: 15.7553 
 
 Surface and Volume Properties
  Accessible surface: 571.548  Positive charged surface: 368.939  Negative charged surface: 202.609  Volume: 317.875
  Hydrophobic surface: 451.366  Hydrophilic surface: 120.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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


MMs03096104
PUBCHEM-ZINC04173606