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CHEMBRIDGE-ZINC00376281

 MMsINC code: MMs00611229
Type: Neutral
Formula: C16H21NO3
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1cc(ccc1)CC
InChI:   InChI=1/C16H21NO3/c1-2-11-6-5-7-12(10-11)17-15(18)13-8-3-4-9-14(13)16(19)20/h5-7,10,13-14H,2-4,8-9H2,1H3,(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)=52.5175 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.348 g/mol  logS: -3.66773  SlogP: 3.07847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101489  Sterimol/B1: 2.93738  Sterimol/B2: 3.38436  Sterimol/B3: 4.44361
  Sterimol/B4: 6.15914  Sterimol/L: 13.7904 
 
 Surface and Volume Properties
  Accessible surface: 511.097  Positive charged surface: 348.665  Negative charged surface: 162.432  Volume: 271.375
  Hydrophobic surface: 387.861  Hydrophilic surface: 123.236
 
 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


MMs00611230
CHEMBRIDGE-ZINC00376281