MMsINC Database Search


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MMsINC code: MMs02277563

Type: Neutral
Formula: C₂₁H₁₄O₅

SMILES:

Oc1ccc2c(c1-c1c3cc(O)ccc3ccc1O)c(C=O)c(O)cc2

InChI:

InChI=1/C21H14O5/c22-10-15-16(24)6-3-12-4-8-18(26)21(19(12)15)20-14-9-13(23)5-1-11(14)2-7-17(20)25/h1-10,23-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=161.036 kcal/mol

Physical Properties
Molecular Weight: 346.338 g/mol	logS: -6.12533	SlogP: 4.2949	Reactive groups: 1

Topological Properties
Globularity: 0.394671	Sterimol/B1: 4.70341	Sterimol/B2: 4.96288	Sterimol/B3: 5.67337
Sterimol/B4: 5.71927	Sterimol/L: 12.8359

Surface and Volume Properties
Accessible surface: 532.785	Positive charged surface: 289.745	Negative charged surface: 232.697	Volume: 307.5
Hydrophobic surface: 332.83	Hydrophilic surface: 199.955

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.