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ASINEX-ZINC01236668

 MMsINC code: MMs00233744
Type: Neutral
Formula: C11H18N2O3
SMILES:   O=C1NCCN(C1CC(O)=O)C1CCCC1
InChI:   InChI=1/C11H18N2O3/c14-10(15)7-9-11(16)12-5-6-13(9)8-3-1-2-4-8/h8-9H,1-7H2,(H,12,16)(H,14,15)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.64352  SlogP: 0.2041  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.197536  Sterimol/B1: 3.39884  Sterimol/B2: 3.40177  Sterimol/B3: 4.61318
  Sterimol/B4: 5.00577  Sterimol/L: 10.8317 
 
 Surface and Volume Properties
  Accessible surface: 407.968  Positive charged surface: 308  Negative charged surface: 99.9679  Volume: 210.875
  Hydrophobic surface: 271.563  Hydrophilic surface: 136.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: no related molecules available.