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CHEMDIV-ZINC02469572

 MMsINC code: MMs00879106
Type: Neutral
Formula: C20H23NO3
SMILES:   O=C1CC(Cc2[nH]c(C(O)=O)c(c12)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C20H23NO3/c1-11-17-15(21-18(11)19(23)24)9-13(10-16(17)22)12-5-7-14(8-6-12)20(2,3)4/h5-8,13,21H,9-10H2,1-4H3,(H,23,24)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.408 g/mol  logS: -4.35802  SlogP: 4.23149  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553878  Sterimol/B1: 3.13673  Sterimol/B2: 3.51377  Sterimol/B3: 4.01744
  Sterimol/B4: 6.19627  Sterimol/L: 17.4464 
 
 Surface and Volume Properties
  Accessible surface: 576.518  Positive charged surface: 364.247  Negative charged surface: 212.27  Volume: 323.875
  Hydrophobic surface: 363.57  Hydrophilic surface: 212.948
 
 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


MMs00879107
CHEMDIV-ZINC02469572