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PUBCHEM-ZINC05115004

 MMsINC code: MMs03203201
Type: Neutral
Formula: C11H18N2O3
SMILES:   OC(=O)C(C(Cc1n(cnc1)C)CO)CC
InChI:   InChI=1/C11H18N2O3/c1-3-10(11(15)16)8(6-14)4-9-5-12-7-13(9)2/h5,7-8,10,14H,3-4,6H2,1-2H3,(H,15,16)/t8-,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.2168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.276 g/mol  logS: -0.5396  SlogP: 1.04107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.218584  Sterimol/B1: 2.63592  Sterimol/B2: 3.44647  Sterimol/B3: 4.03417
  Sterimol/B4: 6.15509  Sterimol/L: 11.4042 
 
 Surface and Volume Properties
  Accessible surface: 426.939  Positive charged surface: 330.758  Negative charged surface: 96.1809  Volume: 222
  Hydrophobic surface: 260.486  Hydrophilic surface: 166.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs03203202
PUBCHEM-ZINC05115004