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CHEMDIV-ZINC00525529

 MMsINC code: MMs00854526
Type: Neutral
Formula: C17H23NO3
SMILES:   OC(=O)CC1(CCCC1)CC(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H23NO3/c1-12-5-6-14(13(2)9-12)18-15(19)10-17(11-16(20)21)7-3-4-8-17/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.375 g/mol  logS: -4.14165  SlogP: 3.66714  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.149671  Sterimol/B1: 3.40906  Sterimol/B2: 3.74565  Sterimol/B3: 5.55024
  Sterimol/B4: 5.55413  Sterimol/L: 15.1296 
 
 Surface and Volume Properties
  Accessible surface: 541.854  Positive charged surface: 362.803  Negative charged surface: 179.05  Volume: 292.125
  Hydrophobic surface: 442.955  Hydrophilic surface: 98.899
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00854527
CHEMDIV-ZINC00525529