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MDPI-ZINC03847175

 MMsINC code: MMs02180616
Type: Neutral
Formula: C9H15NO
SMILES:   O=C1CC2N(CC1)CCCC2
InChI:   InChI=1/C9H15NO/c11-9-4-6-10-5-2-1-3-8(10)7-9/h8H,1-7H2/t8-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.88477 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 153.225 g/mol  logS: -0.48661  SlogP: 1.2038  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146832  Sterimol/B1: 2.6498  Sterimol/B2: 3.20604  Sterimol/B3: 3.39805
  Sterimol/B4: 4.51801  Sterimol/L: 10.0465 
 
 Surface and Volume Properties
  Accessible surface: 340.594  Positive charged surface: 263.247  Negative charged surface: 77.3471  Volume: 162.25
  Hydrophobic surface: 294.546  Hydrophilic surface: 46.048
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02180617
MDPI-ZINC03847175