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NCID-ZINC01654634

 MMsINC code: MMs02293305
Type: Neutral
Formula: C24H21NO5
SMILES:   O(C)c1c(O)c2c(cc1OC)C(N1C(CCC1=O)C2=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C24H21NO5/c1-29-18-12-16-20(23(28)24(18)30-2)22(27)17-10-11-19(26)25(17)21(16)15-9-5-7-13-6-3-4-8-14(13)15/h3-9,12,17,21,28H,10-11H2,1-2H3/t17-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=160.036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.434 g/mol  logS: -5.49589  SlogP: 3.9348  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.181888  Sterimol/B1: 2.55524  Sterimol/B2: 4.47819  Sterimol/B3: 4.9928
  Sterimol/B4: 10.7003  Sterimol/L: 14.2961 
 
 Surface and Volume Properties
  Accessible surface: 615.154  Positive charged surface: 431.426  Negative charged surface: 179.994  Volume: 372.75
  Hydrophobic surface: 512.209  Hydrophilic surface: 102.945
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.