MMsINC Database Search


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MMsINC code: MMs01511803

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

o1c2c(cc1C(Oc1ccc(Oc3ccccc3)cc1)=O)cccc2

InChI:

InChI=1/C21H14O4/c22-21(20-14-15-6-4-5-9-19(15)25-20)24-18-12-10-17(11-13-18)23-16-7-2-1-3-8-16/h1-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4428 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.8799	SlogP: 5.4443	Reactive groups: 0

Topological Properties
Globularity: 0.0261195	Sterimol/B1: 2.85627	Sterimol/B2: 3.05165	Sterimol/B3: 4.29068
Sterimol/B4: 5.22228	Sterimol/L: 20.4772

Surface and Volume Properties
Accessible surface: 599.949	Positive charged surface: 319.18	Negative charged surface: 275.654	Volume: 311.875
Hydrophobic surface: 552.447	Hydrophilic surface: 47.502

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.