MMsINC Database Search


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MMsINC code: MMs01485287

Type: Neutral
Formula: C₁₅H₁₄O₆

SMILES:

o1cccc1C(OCC(=O)c1ccc(OC)cc1OC)=O

InChI:

InChI=1/C15H14O6/c1-18-10-5-6-11(14(8-10)19-2)12(16)9-21-15(17)13-4-3-7-20-13/h3-8H,9H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.2596 kcal/mol

Physical Properties
Molecular Weight: 290.271 g/mol	logS: -3.71819	SlogP: 2.3365	Reactive groups: 0

Topological Properties
Globularity: 0.00727411	Sterimol/B1: 1.969	Sterimol/B2: 2.37515	Sterimol/B3: 2.3764
Sterimol/B4: 8.12071	Sterimol/L: 17.8752

Surface and Volume Properties
Accessible surface: 543.205	Positive charged surface: 351.011	Negative charged surface: 192.194	Volume: 263.625
Hydrophobic surface: 439.501	Hydrophilic surface: 103.704

Pharmacophoric Properties
Hydrogen bond donors: 0	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.