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SIAL-ZINC02575133

 MMsINC code: MMs03914625
Type: Neutral
Formula: C10H18N2O3
SMILES:   OC(=O)C1N(CCC1)C(=O)C(N)C(C)C
InChI:   InChI=1/C10H18N2O3/c1-6(2)8(11)9(13)12-5-3-4-7(12)10(14)15/h6-8H,3-5,11H2,1-2H3,(H,14,15)/t7-,8+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.5154 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.265 g/mol  logS: -0.62745  SlogP: 0.0453  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126354  Sterimol/B1: 2.32452  Sterimol/B2: 2.72971  Sterimol/B3: 4.29775
  Sterimol/B4: 5.44225  Sterimol/L: 11.8198 
 
 Surface and Volume Properties
  Accessible surface: 412.282  Positive charged surface: 293.889  Negative charged surface: 118.393  Volume: 210.75
  Hydrophobic surface: 226.812  Hydrophilic surface: 185.47
 
 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: no related molecules available.