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PUBCHEM-ZINC00411970

 MMsINC code: MMs02678483
Type: Neutral
Formula: C16H24N2O3
SMILES:   o1cccc1CNC(=O)CCC(=O)NC1CCCCC1C
InChI:   InChI=1/C16H24N2O3/c1-12-5-2-3-7-14(12)18-16(20)9-8-15(19)17-11-13-6-4-10-21-13/h4,6,10,12,14H,2-3,5,7-9,11H2,1H3,(H,17,19)(H,18,20)/t12-,14+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.1312 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.379 g/mol  logS: -2.8919  SlogP: 2.6373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0475032  Sterimol/B1: 2.04407  Sterimol/B2: 3.13152  Sterimol/B3: 3.90317
  Sterimol/B4: 6.82863  Sterimol/L: 18.133 
 
 Surface and Volume Properties
  Accessible surface: 576.188  Positive charged surface: 391.094  Negative charged surface: 185.095  Volume: 296.125
  Hydrophobic surface: 459.25  Hydrophilic surface: 116.938
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: no related molecules available.