MMsINC Database Search


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MMsINC code: MMs01733356

Type: Neutral
Formula: C₁₅H₁₂O₆

SMILES:

O1c2c(C(=O)C=C1C)c(OC(=O)C)c1c(occ1)c2OC

InChI:

InChI=1/C15H12O6/c1-7-6-10(17)11-12(21-8(2)16)9-4-5-19-13(9)15(18-3)14(11)20-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8145 kcal/mol

Physical Properties
Molecular Weight: 288.255 g/mol	logS: -4.63718	SlogP: 2.8456	Reactive groups: 1

Topological Properties
Globularity: 0.0710002	Sterimol/B1: 2.55208	Sterimol/B2: 3.04632	Sterimol/B3: 3.54419
Sterimol/B4: 7.5998	Sterimol/L: 12.6447

Surface and Volume Properties
Accessible surface: 494.681	Positive charged surface: 296.588	Negative charged surface: 193.662	Volume: 253.125
Hydrophobic surface: 413.894	Hydrophilic surface: 80.787

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.