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CHEMDIV-ZINC03896001

 MMsINC code: MMs00917725
Type: Neutral
Formula: C23H35NO3
SMILES:   OC(=O)C(NC(=O)c1ccc(cc1)C1CCC(CC1)CCCCC)C(C)C
InChI:   InChI=1/C23H35NO3/c1-4-5-6-7-17-8-10-18(11-9-17)19-12-14-20(15-13-19)22(25)24-21(16(2)3)23(26)27/h12-18,21H,4-11H2,1-3H3,(H,24,25)(H,26,27)/t17-,18-,21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.9083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.537 g/mol  logS: -7.78168  SlogP: 5.3797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453829  Sterimol/B1: 2.5678  Sterimol/B2: 3.86129  Sterimol/B3: 4.69941
  Sterimol/B4: 6.42382  Sterimol/L: 22.2592 
 
 Surface and Volume Properties
  Accessible surface: 708.828  Positive charged surface: 501.147  Negative charged surface: 207.681  Volume: 398.25
  Hydrophobic surface: 536.331  Hydrophilic surface: 172.497
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00917726
CHEMDIV-ZINC03896001