MMsINC Database Search


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MMsINC code: MMs00018117

Type: Neutral
Formula: C₂₀H₁₆O₄

SMILES:

Oc1ccc(cc1)C(c1ccccc1C(O)=O)c1ccc(O)cc1

InChI:

InChI=1/C20H16O4/c21-15-9-5-13(6-10-15)19(14-7-11-16(22)12-8-14)17-3-1-2-4-18(17)20(23)24/h1-12,19,21-22H,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.631 kcal/mol

Physical Properties
Molecular Weight: 320.344 g/mol	logS: -4.38922	SlogP: 3.9762	Reactive groups: 0

Topological Properties
Globularity: 0.304667	Sterimol/B1: 2.44934	Sterimol/B2: 2.5576	Sterimol/B3: 6.48497
Sterimol/B4: 9.37965	Sterimol/L: 12.6704

Surface and Volume Properties
Accessible surface: 536.516	Positive charged surface: 313.016	Negative charged surface: 223.5	Volume: 300.5
Hydrophobic surface: 360.25	Hydrophilic surface: 176.266

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00018118
ACROSORGANICS-ZINC04284459