MMsINC Database Search


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MMsINC code: MMs00668015

Type: Neutral
Formula: C₂₂H₁₆O₇

SMILES:

o1cccc1C(Oc1cc2OC=C(Oc3ccccc3OCC)C(=O)c2cc1)=O

InChI:

InChI=1/C22H16O7/c1-2-25-16-6-3-4-7-17(16)29-20-13-27-19-12-14(9-10-15(19)21(20)23)28-22(24)18-8-5-11-26-18/h3-13H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.342 kcal/mol

Physical Properties
Molecular Weight: 392.363 g/mol	logS: -6.54375	SlogP: 4.393	Reactive groups: 1

Topological Properties
Globularity: 0.0330887	Sterimol/B1: 1.97961	Sterimol/B2: 3.77895	Sterimol/B3: 4.2662
Sterimol/B4: 7.84507	Sterimol/L: 21.6419

Surface and Volume Properties
Accessible surface: 666.966	Positive charged surface: 358.978	Negative charged surface: 307.988	Volume: 352
Hydrophobic surface: 558.565	Hydrophilic surface: 108.401

Pharmacophoric Properties
Hydrogen bond donors: 0	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.