MMsINC Database Search


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MMsINC code: MMs02378729

Type: Neutral
Formula: C₂₁H₁₈O₅

SMILES:

O1C2=C(C(C=C1C)c1cc(OC)c(OC)cc1)C(Oc1c2cccc1)=O

InChI:

InChI=1/C21H18O5/c1-12-10-15(13-8-9-17(23-2)18(11-13)24-3)19-20(25-12)14-6-4-5-7-16(14)26-21(19)22/h4-11,15H,1-3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.768 kcal/mol

Physical Properties
Molecular Weight: 350.37 g/mol	logS: -5.71947	SlogP: 4.0517	Reactive groups: 0

Topological Properties
Globularity: 0.256104	Sterimol/B1: 2.02613	Sterimol/B2: 4.39836	Sterimol/B3: 5.13623
Sterimol/B4: 9.11578	Sterimol/L: 14.8134

Surface and Volume Properties
Accessible surface: 594.104	Positive charged surface: 404.706	Negative charged surface: 189.398	Volume: 328.125
Hydrophobic surface: 520.065	Hydrophilic surface: 74.039

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.