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CHEMDIV-ZINC00248475

 MMsINC code: MMs00846029
Type: Neutral
Formula: C21H31NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)C1CCC(CC1)CCC)C(C)C
InChI:   InChI=1/C21H31NO3/c1-4-5-15-6-8-16(9-7-15)17-10-12-18(13-11-17)20(23)22-19(14(2)3)21(24)25/h10-16,19H,4-9H2,1-3H3,(H,22,23)(H,24,25)/t15-,16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.483 g/mol  logS: -6.75124  SlogP: 4.5995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.046253  Sterimol/B1: 2.42856  Sterimol/B2: 3.13747  Sterimol/B3: 4.40049
  Sterimol/B4: 6.05664  Sterimol/L: 19.9894 
 
 Surface and Volume Properties
  Accessible surface: 645.299  Positive charged surface: 443.758  Negative charged surface: 201.541  Volume: 362.625
  Hydrophobic surface: 474.358  Hydrophilic surface: 170.941
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00846030
CHEMDIV-ZINC00248475