MMsINC Database Search


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MMsINC code: MMs00634222

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

O1c2c(C(=CC1=O)CC)c(OC(=O)C)cc(OC(=O)C)c2

InChI:

InChI=1/C15H14O6/c1-4-10-5-14(18)21-13-7-11(19-8(2)16)6-12(15(10)13)20-9(3)17/h5-7H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.998 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -4.32366	SlogP: 2.2496	Reactive groups: 0

Topological Properties
Globularity: 0.0457987	Sterimol/B1: 2.07248	Sterimol/B2: 3.84769	Sterimol/B3: 5.86575
Sterimol/B4: 6.67378	Sterimol/L: 13.6018

Surface and Volume Properties
Accessible surface: 498.12	Positive charged surface: 281.909	Negative charged surface: 216.211	Volume: 260
Hydrophobic surface: 340.621	Hydrophilic surface: 157.499

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.