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AURORAFEINCHEMIE-ZINC04027722

 MMsINC code: MMs00462354
Type: Neutral
Formula: C24H29NO4
SMILES:   O1CCC(CC1(C)C)C(CCNC(=O)c1ccccc1C(O)=O)c1ccccc1
InChI:   InChI=1/C24H29NO4/c1-24(2)16-18(13-15-29-24)19(17-8-4-3-5-9-17)12-14-25-22(26)20-10-6-7-11-21(20)23(27)28/h3-11,18-19H,12-16H2,1-2H3,(H,25,26)(H,27,28)/t18-,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.8603 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.499 g/mol  logS: -4.83188  SlogP: 4.4937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112981  Sterimol/B1: 4.19731  Sterimol/B2: 4.79126  Sterimol/B3: 5.61849
  Sterimol/B4: 7.52715  Sterimol/L: 18.1748 
 
 Surface and Volume Properties
  Accessible surface: 681.325  Positive charged surface: 446.918  Negative charged surface: 234.407  Volume: 396.5
  Hydrophobic surface: 521.862  Hydrophilic surface: 159.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00462355
AURORAFEINCHEMIE-ZINC04027722