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APOLLO-ZINC01529114

 MMsINC code: MMs00049396
Type: Neutral
Formula: C10H20N2O2
SMILES:   O(CCNC1CCN(CC1)C(=O)C)C
InChI:   InChI=1/C10H20N2O2/c1-9(13)12-6-3-10(4-7-12)11-5-8-14-2/h10-11H,3-8H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6148 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.282 g/mol  logS: -0.12644  SlogP: 0.2333  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631384  Sterimol/B1: 2.4899  Sterimol/B2: 2.63344  Sterimol/B3: 3.80913
  Sterimol/B4: 4.7414  Sterimol/L: 15.0189 
 
 Surface and Volume Properties
  Accessible surface: 444.848  Positive charged surface: 370.871  Negative charged surface: 73.9772  Volume: 211.625
  Hydrophobic surface: 383.102  Hydrophilic surface: 61.746
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00049397
APOLLO-ZINC01529114