MMsINC Database Search


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MMsINC code: MMs02468125

Type: Neutral
Formula: C₂₄H₁₄O₅

SMILES:

O1C2(c3c4c(cccc4ccc3)C1=O)c1c(Oc3c2ccc(O)c3)cc(O)cc1

InChI:

InChI=1/C24H14O5/c25-14-7-9-17-20(11-14)28-21-12-15(26)8-10-18(21)24(17)19-6-2-4-13-3-1-5-16(22(13)19)23(27)29-24/h1-12,25-26H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.339 kcal/mol

Physical Properties
Molecular Weight: 382.371 g/mol	logS: -7.12774	SlogP: 5.1305	Reactive groups: 0

Topological Properties
Globularity: 0.250634	Sterimol/B1: 3.78478	Sterimol/B2: 4.24562	Sterimol/B3: 5.47339
Sterimol/B4: 8.3272	Sterimol/L: 14.5352

Surface and Volume Properties
Accessible surface: 573.794	Positive charged surface: 298.6	Negative charged surface: 266.891	Volume: 334.875
Hydrophobic surface: 427.724	Hydrophilic surface: 146.07

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.