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PUBCHEM-ZINC04556802

 MMsINC code: MMs03133642
Type: Neutral
Formula: C11H21N3O3
SMILES:   OC(=O)C1N(CCC1)C(=O)C(N)CCCCN
InChI:   InChI=1/C11H21N3O3/c12-6-2-1-4-8(13)10(15)14-7-3-5-9(14)11(16)17/h8-9H,1-7,12-13H2,(H,16,17)/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.9526 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -0.19337  SlogP: -0.4817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0590582  Sterimol/B1: 2.25482  Sterimol/B2: 3.10107  Sterimol/B3: 3.40499
  Sterimol/B4: 6.92544  Sterimol/L: 15.4574 
 
 Surface and Volume Properties
  Accessible surface: 486.364  Positive charged surface: 368.78  Negative charged surface: 117.584  Volume: 239.125
  Hydrophobic surface: 262.646  Hydrophilic surface: 223.718
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03133643
PUBCHEM-ZINC04556802