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NCID-ZINC05955976

 MMsINC code: MMs02513297
Type: Neutral
Formula: C16H24N2O6
SMILES:   O1C(CO)C(O)CC1N1C=C(OCC2CCCCC2)C(=O)NC1=O
InChI:   InChI=1/C16H24N2O6/c19-8-13-11(20)6-14(24-13)18-7-12(15(21)17-16(18)22)23-9-10-4-2-1-3-5-10/h7,10-11,13-14,19-20H,1-6,8-9H2,(H,17,21,22)/t11-,13-,14+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.2373 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.376 g/mol  logS: -2.53674  SlogP: 0.4447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519355  Sterimol/B1: 3.13699  Sterimol/B2: 3.55574  Sterimol/B3: 4.82881
  Sterimol/B4: 6.4886  Sterimol/L: 15.1101 
 
 Surface and Volume Properties
  Accessible surface: 563.183  Positive charged surface: 421.56  Negative charged surface: 141.623  Volume: 306.5
  Hydrophobic surface: 349.48  Hydrophilic surface: 213.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.