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COMGENEX-ZINC06769030

 MMsINC code: MMs01202501
Type: Neutral
Formula: C18H28N2O3
SMILES:   O1CCCC1C(=O)N(CC1CCC=CC1)C1CCCCNC1=O
InChI:   InChI=1/C18H28N2O3/c21-17-15(9-4-5-11-19-17)20(13-14-7-2-1-3-8-14)18(22)16-10-6-12-23-16/h1-2,14-16H,3-13H2,(H,19,21)/t14-,15-,16+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=531.242 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.433 g/mol  logS: -2.28891  SlogP: 2.019  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202283  Sterimol/B1: 2.51892  Sterimol/B2: 4.44652  Sterimol/B3: 5.49832
  Sterimol/B4: 6.06762  Sterimol/L: 13.4282 
 
 Surface and Volume Properties
  Accessible surface: 503.256  Positive charged surface: 369.416  Negative charged surface: 133.84  Volume: 306.375
  Hydrophobic surface: 388.552  Hydrophilic surface: 114.704
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.