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CHEMBRIDGE-ZINC00398298

 MMsINC code: MMs00612094
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1cc(C)c(cc1)C
InChI:   InChI=1/C16H19NO3/c1-10-7-8-12(9-11(10)2)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-9,13-14H,5-6H2,1-2H3,(H,17,18)(H,19,20)/t13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.2058 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.46211  SlogP: 2.90894  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136342  Sterimol/B1: 2.99157  Sterimol/B2: 3.52878  Sterimol/B3: 4.88352
  Sterimol/B4: 5.32676  Sterimol/L: 13.1542 
 
 Surface and Volume Properties
  Accessible surface: 502.655  Positive charged surface: 322.796  Negative charged surface: 179.859  Volume: 267.125
  Hydrophobic surface: 382.07  Hydrophilic surface: 120.585
 
 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


MMs00612095
CHEMBRIDGE-ZINC00398298