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CHEMBRIDGE-ZINC00450550

 MMsINC code: MMs00618646
Type: Neutral
Formula: C16H19NO3
SMILES:   OC(=O)C1CC=CCC1C(=O)Nc1ccc(cc1)CC
InChI:   InChI=1/C16H19NO3/c1-2-11-7-9-12(10-8-11)17-15(18)13-5-3-4-6-14(13)16(19)20/h3-4,7-10,13-14H,2,5-6H2,1H3,(H,17,18)(H,19,20)/t13-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8199 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.332 g/mol  logS: -2.50341  SlogP: 2.85447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.137458  Sterimol/B1: 3.16427  Sterimol/B2: 4.75096  Sterimol/B3: 4.98089
  Sterimol/B4: 5.0793  Sterimol/L: 14.2644 
 
 Surface and Volume Properties
  Accessible surface: 510.12  Positive charged surface: 337.234  Negative charged surface: 172.886  Volume: 270.25
  Hydrophobic surface: 360.58  Hydrophilic surface: 149.54
 
 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


MMs00618647
CHEMBRIDGE-ZINC00450550