MMsINC Database Search


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MMsINC code: MMs00630083

Type: Neutral
Formula: C₂₁H₁₄O₄

SMILES:

O1C=C(Oc2ccc(cc2)-c2ccccc2)C(=O)c2c1cc(O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.779 kcal/mol

Physical Properties
Molecular Weight: 330.339 g/mol	logS: -6.36496	SlogP: 4.5547	Reactive groups: 1

Topological Properties
Globularity: 0.0519456	Sterimol/B1: 3.23792	Sterimol/B2: 3.89928	Sterimol/B3: 4.05151
Sterimol/B4: 6.63646	Sterimol/L: 17.9479

Surface and Volume Properties
Accessible surface: 568.218	Positive charged surface: 278.792	Negative charged surface: 278.673	Volume: 307.25
Hydrophobic surface: 484.522	Hydrophilic surface: 83.696

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.