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NCID-ZINC01727840

 MMsINC code: MMs02351361
Type: Neutral
Formula: C16H30N2O2
SMILES:   O=C(NCCCC)C1CC(CCC1)C(=O)NCCCC
InChI:   InChI=1/C16H30N2O2/c1-3-5-10-17-15(19)13-8-7-9-14(12-13)16(20)18-11-6-4-2/h13-14H,3-12H2,1-2H3,(H,17,19)(H,18,20)/t13-,14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=15.4318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.428 g/mol  logS: -2.80641  SlogP: 2.6254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0508398  Sterimol/B1: 2.46395  Sterimol/B2: 3.6802  Sterimol/B3: 4.1813
  Sterimol/B4: 7.08488  Sterimol/L: 19.553 
 
 Surface and Volume Properties
  Accessible surface: 602.551  Positive charged surface: 470.884  Negative charged surface: 131.667  Volume: 308.5
  Hydrophobic surface: 486.292  Hydrophilic surface: 116.259
 
 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.