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PUBCHEM-ZINC00391521

 MMsINC code: MMs02671961
Type: Neutral
Formula: C20H20O4
SMILES:   O(C(=O)c1ccccc1C(O)=O)C1CCCCC1c1ccccc1
InChI:   InChI=1/C20H20O4/c21-19(22)16-11-4-5-12-17(16)20(23)24-18-13-7-6-10-15(18)14-8-2-1-3-9-14/h1-5,8-9,11-12,15,18H,6-7,10,13H2,(H,21,22)/t15-,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.376 g/mol  logS: -4.70931  SlogP: 4.268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.106304  Sterimol/B1: 2.51414  Sterimol/B2: 3.46645  Sterimol/B3: 4.30126
  Sterimol/B4: 9.46104  Sterimol/L: 13.3558 
 
 Surface and Volume Properties
  Accessible surface: 553.218  Positive charged surface: 347.912  Negative charged surface: 205.305  Volume: 315.25
  Hydrophobic surface: 454.907  Hydrophilic surface: 98.311
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02671962
PUBCHEM-ZINC00391521