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AURORAFEINCHEMIE-ZINC00533711

 MMsINC code: MMs00447334
Type: Neutral
Formula: C16H22N2O3
SMILES:   OC(=O)C(NC(=O)N1CCCCC1C)Cc1ccccc1
InChI:   InChI=1/C16H22N2O3/c1-12-7-5-6-10-18(12)16(21)17-14(15(19)20)11-13-8-3-2-4-9-13/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,17,21)(H,19,20)/t12-,14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6455 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.363 g/mol  logS: -2.40491  SlogP: 2.26627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185326  Sterimol/B1: 2.16595  Sterimol/B2: 5.07751  Sterimol/B3: 5.84637
  Sterimol/B4: 6.12595  Sterimol/L: 13.0467 
 
 Surface and Volume Properties
  Accessible surface: 527.782  Positive charged surface: 354.878  Negative charged surface: 172.905  Volume: 287.25
  Hydrophobic surface: 407.478  Hydrophilic surface: 120.304
 
 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


MMs00447335
AURORAFEINCHEMIE-ZINC00533711