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MMsINC code: MMs03131329

Type: Neutral
Formula: C₂₃H₁₆O₅

SMILES:

O1c2cc(OCc3ccc(cc3)C(O)=O)ccc2C=C(c2ccccc2)C1=O

InChI:

InChI=1/C23H16O5/c24-22(25)17-8-6-15(7-9-17)14-27-19-11-10-18-12-20(16-4-2-1-3-5-16)23(26)28-21(18)13-19/h1-13H,14H2,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.369 kcal/mol

Physical Properties
Molecular Weight: 372.376 g/mol	logS: -6.33617	SlogP: 4.6898	Reactive groups: 0

Topological Properties
Globularity: 0.03207	Sterimol/B1: 3.60724	Sterimol/B2: 3.65631	Sterimol/B3: 3.74903
Sterimol/B4: 3.76052	Sterimol/L: 22.3003

Surface and Volume Properties
Accessible surface: 649.16	Positive charged surface: 343.516	Negative charged surface: 305.644	Volume: 345.75
Hydrophobic surface: 487.637	Hydrophilic surface: 161.523

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03131330
PUBCHEM-ZINC04538798