MMsINC Database Search


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MMsINC code: MMs03544610

Type: Neutral
Formula: C₁₈H₁₀O₆

SMILES:

O1c2c(C=C(C=3C=C(OC=4C=3C=CC(=O)C=4O)O)C1=O)cccc2

InChI:

InChI=1/C18H10O6/c19-13-6-5-10-11(8-15(20)24-17(10)16(13)21)12-7-9-3-1-2-4-14(9)23-18(12)22/h1-8,20-21H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.55 kcal/mol

Physical Properties
Molecular Weight: 322.272 g/mol	logS: -5.26282	SlogP: 2.6237	Reactive groups: 1

Topological Properties
Globularity: 0.0627999	Sterimol/B1: 2.50191	Sterimol/B2: 3.86486	Sterimol/B3: 4.88458
Sterimol/B4: 6.48158	Sterimol/L: 15.2097

Surface and Volume Properties
Accessible surface: 515.317	Positive charged surface: 269.268	Negative charged surface: 240.667	Volume: 274.5
Hydrophobic surface: 319.753	Hydrophilic surface: 195.564

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.