MMsINC Database Search


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MMsINC code: MMs01738163

Type: Neutral
Formula: C₁₉H₁₂O₅

SMILES:

O1c2c(C=C(C3=CC(Oc4c3ccc(OC)c4)=O)C1=O)cccc2

InChI:

InChI=1/C19H12O5/c1-22-12-6-7-13-14(10-18(20)23-17(13)9-12)15-8-11-4-2-3-5-16(11)24-19(15)21/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.536 kcal/mol

Physical Properties
Molecular Weight: 320.3 g/mol	logS: -6.02102	SlogP: 3.0002	Reactive groups: 0

Topological Properties
Globularity: 0.0661216	Sterimol/B1: 1.969	Sterimol/B2: 3.27896	Sterimol/B3: 4.16273
Sterimol/B4: 8.96743	Sterimol/L: 15.5843

Surface and Volume Properties
Accessible surface: 528.831	Positive charged surface: 302.111	Negative charged surface: 226.72	Volume: 285.5
Hydrophobic surface: 406.889	Hydrophilic surface: 121.942

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.