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SPECS-ZINC02760882

 MMsINC code: MMs03936337
Type: Neutral
Formula: C21H25NO4
SMILES:   O(C(C(=O)Nc1cc(ccc1C)C(O)=O)C)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C21H25NO4/c1-13-6-7-15(20(24)25)12-18(13)22-19(23)14(2)26-17-10-8-16(9-11-17)21(3,4)5/h6-12,14H,1-5H3,(H,22,23)(H,24,25)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.434 g/mol  logS: -5.90835  SlogP: 4.39672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0420372  Sterimol/B1: 2.02399  Sterimol/B2: 3.49663  Sterimol/B3: 4.60334
  Sterimol/B4: 8.05939  Sterimol/L: 18.7063 
 
 Surface and Volume Properties
  Accessible surface: 650.863  Positive charged surface: 394.392  Negative charged surface: 256.471  Volume: 352.875
  Hydrophobic surface: 450.331  Hydrophilic surface: 200.532
 
 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


MMs03936338
SPECS-ZINC02760882