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SIAL-ZINC05274094

 MMsINC code: MMs03927507
Type: Neutral
Formula: C11H23N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C(C)C)CCCCN
InChI:   InChI=1/C11H23N3O3/c1-7(2)9(13)10(15)14-8(11(16)17)5-3-4-6-12/h7-9H,3-6,12-13H2,1-2H3,(H,14,15)(H,16,17)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.3749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.323 g/mol  logS: -0.47773  SlogP: -0.3319  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0687501  Sterimol/B1: 2.52172  Sterimol/B2: 2.66559  Sterimol/B3: 3.44982
  Sterimol/B4: 8.77343  Sterimol/L: 13.2909 
 
 Surface and Volume Properties
  Accessible surface: 494.56  Positive charged surface: 361.793  Negative charged surface: 132.767  Volume: 246.375
  Hydrophobic surface: 230.749  Hydrophilic surface: 263.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs03927508
SIAL-ZINC05274094