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PUBCHEM-ZINC06932510

 MMsINC code: MMs03906126
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)=53.4179 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: 0.225078  Sterimol/B1: 2.17018  Sterimol/B2: 4.98496  Sterimol/B3: 6.08405
  Sterimol/B4: 6.70462  Sterimol/L: 11.8928 
 
 Surface and Volume Properties
  Accessible surface: 523.961  Positive charged surface: 350.406  Negative charged surface: 173.555  Volume: 285.375
  Hydrophobic surface: 405.276  Hydrophilic surface: 118.685
 
 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


MMs03906127
PUBCHEM-ZINC06932510