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AURORAFEINCHEMIE-ZINC06664752

 MMsINC code: MMs00477544
Type: Tautomer
Formula: C21H27NO3
SMILES:   OC=1C2C(N(C(=O)C=1C(=O)CCCCC)c1ccccc1)CCCC2
InChI:   InChI=1/C21H27NO3/c1-2-3-5-14-18(23)19-20(24)16-12-8-9-13-17(16)22(21(19)25)15-10-6-4-7-11-15/h4,6-7,10-11,16-17,24H,2-3,5,8-9,12-14H2,1H3/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.451 g/mol  logS: -4.9313  SlogP: 4.5535  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0748659  Sterimol/B1: 3.3762  Sterimol/B2: 4.15797  Sterimol/B3: 5.09442
  Sterimol/B4: 6.70822  Sterimol/L: 16.7365 
 
 Surface and Volume Properties
  Accessible surface: 601.215  Positive charged surface: 419.903  Negative charged surface: 181.312  Volume: 342.25
  Hydrophobic surface: 504.462  Hydrophilic surface: 96.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Parent related molecule:


MMs00477542
AURORAFEINCHEMIE-ZINC06664752