MMsINC Database Search


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MMsINC code: MMs02129453

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1c2c(C(=O)C(=C1c1ccccc1)c1ccccc1)c(O)cc(O)c2

InChI:

InChI=1/C21H14O4/c22-15-11-16(23)19-17(12-15)25-21(14-9-5-2-6-10-14)18(20(19)24)13-7-3-1-4-8-13/h1-12,22-23H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.499 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -5.60208	SlogP: 4.2414	Reactive groups: 1

Topological Properties
Globularity: 0.0778618	Sterimol/B1: 2.44232	Sterimol/B2: 3.30979	Sterimol/B3: 3.79565
Sterimol/B4: 8.31901	Sterimol/L: 13.9629

Surface and Volume Properties
Accessible surface: 549.94	Positive charged surface: 326.44	Negative charged surface: 223.501	Volume: 308.875
Hydrophobic surface: 429.389	Hydrophilic surface: 120.551

Pharmacophoric Properties
Hydrogen bond donors: 2	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.