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AURORAFEINCHEMIE-ZINC04061700

 MMsINC code: MMs00464879
Type: Neutral
Formula: C21H28N2O4
SMILES:   O1C(N2C(CCC2=O)C(=O)NCC(CCCC)CC)c2c(cccc2)C1=O
InChI:   InChI=1/C21H28N2O4/c1-3-5-8-14(4-2)13-22-19(25)17-11-12-18(24)23(17)20-15-9-6-7-10-16(15)21(26)27-20/h6-7,9-10,14,17,20H,3-5,8,11-13H2,1-2H3,(H,22,25)/t14-,17+,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.3152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.465 g/mol  logS: -5.03305  SlogP: 3.2747  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682709  Sterimol/B1: 3.86842  Sterimol/B2: 4.06668  Sterimol/B3: 5.16202
  Sterimol/B4: 6.11728  Sterimol/L: 19.1577 
 
 Surface and Volume Properties
  Accessible surface: 666.195  Positive charged surface: 429.446  Negative charged surface: 236.749  Volume: 370.375
  Hydrophobic surface: 508.177  Hydrophilic surface: 158.018
 
 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.