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CHEMDIV-ZINC05199524

 MMsINC code: MMs00995095
Type: Neutral
Formula: C20H23NO4
SMILES:   O(C)c1ccc(NC(=O)CC(Cc2cc(cc(c2)C)C)C(O)=O)cc1
InChI:   InChI=1/C20H23NO4/c1-13-8-14(2)10-15(9-13)11-16(20(23)24)12-19(22)21-17-4-6-18(25-3)7-5-17/h4-10,16H,11-12H2,1-3H3,(H,21,22)(H,23,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.8236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.407 g/mol  logS: -4.0488  SlogP: 3.58411  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11268  Sterimol/B1: 2.27909  Sterimol/B2: 2.86641  Sterimol/B3: 6.1825
  Sterimol/B4: 9.07117  Sterimol/L: 18.0501 
 
 Surface and Volume Properties
  Accessible surface: 634.509  Positive charged surface: 414.046  Negative charged surface: 220.463  Volume: 337.625
  Hydrophobic surface: 509.027  Hydrophilic surface: 125.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs00995096
CHEMDIV-ZINC05199524