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MMsINC code: MMs03133767

Type: Neutral
Formula: C₂₁H₁₆O₅

SMILES:

O1c2c(ccc(OC)c2)C(c2c1cc(O)cc2)c1ccccc1C(O)=O

InChI:

InChI=1/C21H16O5/c1-25-13-7-9-17-19(11-13)26-18-10-12(22)6-8-16(18)20(17)14-4-2-3-5-15(14)21(23)24/h2-11,20,22H,1H3,(H,23,24)/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.674 kcal/mol

Physical Properties
Molecular Weight: 348.354 g/mol	logS: -5.03705	SlogP: 4.3849	Reactive groups: 0

Topological Properties
Globularity: 0.201342	Sterimol/B1: 4.06527	Sterimol/B2: 4.19597	Sterimol/B3: 4.67731
Sterimol/B4: 7.51383	Sterimol/L: 14.5866

Surface and Volume Properties
Accessible surface: 569.177	Positive charged surface: 351.532	Negative charged surface: 217.645	Volume: 318.75
Hydrophobic surface: 434.617	Hydrophilic surface: 134.56

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

MMs03133768
PUBCHEM-ZINC04557094