MMsINC Database Search


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MMsINC code: MMs02091622

Type: Neutral
Formula: C₂₄H₂₀O₇

SMILES:

O1c2c(C(=O)C(OC)=C1c1cc(OCc3ccccc3)c(OC)cc1)c(O)cc(O)c2

InChI:

InChI=1/C24H20O7/c1-28-18-9-8-15(10-19(18)30-13-14-6-4-3-5-7-14)23-24(29-2)22(27)21-17(26)11-16(25)12-20(21)31-23/h3-12,25-26H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.245 kcal/mol

Physical Properties
Molecular Weight: 420.417 g/mol	logS: -5.77966	SlogP: 4.5421	Reactive groups: 1

Topological Properties
Globularity: 0.109707	Sterimol/B1: 2.10942	Sterimol/B2: 2.44243	Sterimol/B3: 5.90192
Sterimol/B4: 10.4872	Sterimol/L: 17.3764

Surface and Volume Properties
Accessible surface: 700.001	Positive charged surface: 472.017	Negative charged surface: 227.985	Volume: 384.25
Hydrophobic surface: 554.584	Hydrophilic surface: 145.417

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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: no related molecules available.