MMsINC Database Search


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MMsINC code: MMs03546906

Type: Neutral
Formula: C₁₈H₁₂O₄

SMILES:

Oc1c2c(c3c(cccc3)c1O)cc1c(c2O)c(O)ccc1

InChI:

InChI=1/C18H12O4/c19-13-7-3-4-9-8-12-10-5-1-2-6-11(10)16(20)18(22)15(12)17(21)14(9)13/h1-8,19-22H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.558 kcal/mol

Physical Properties
Molecular Weight: 292.29 g/mol	logS: -5.57072	SlogP: 3.9686	Reactive groups: 0

Topological Properties
Globularity: 0.00762188	Sterimol/B1: 2.097	Sterimol/B2: 2.38654	Sterimol/B3: 2.50363
Sterimol/B4: 7.36323	Sterimol/L: 14.2581

Surface and Volume Properties
Accessible surface: 479.559	Positive charged surface: 252.338	Negative charged surface: 194.008	Volume: 263.75
Hydrophobic surface: 336.744	Hydrophilic surface: 142.815

Pharmacophoric Properties
Hydrogen bond donors: 4	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.