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CHEMDIV-ZINC00215240

 MMsINC code: MMs00841624
Type: Neutral
Formula: C18H23NO4
SMILES:   O(C)c1ccc(cc1)CNC(=O)C1CC(C)=C(CC1C(O)=O)C
InChI:   InChI=1/C18H23NO4/c1-11-8-15(16(18(21)22)9-12(11)2)17(20)19-10-13-4-6-14(23-3)7-5-13/h4-7,15-16H,8-10H2,1-3H3,(H,19,20)(H,21,22)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.385 g/mol  logS: -2.16949  SlogP: 3.025  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06527  Sterimol/B1: 1.969  Sterimol/B2: 3.70249  Sterimol/B3: 3.86882
  Sterimol/B4: 8.79321  Sterimol/L: 17.358 
 
 Surface and Volume Properties
  Accessible surface: 585.074  Positive charged surface: 410.297  Negative charged surface: 174.777  Volume: 312.375
  Hydrophobic surface: 459.027  Hydrophilic surface: 126.047
 
 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


MMs00841625
CHEMDIV-ZINC00215240