MMsINC Database Search


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MMsINC code: MMs00139006

Type: Neutral
Formula: C₁₅H₁₅NO₆

SMILES:

o1cccc1C(=O)Nc1cc(OC)c(OC)cc1C(OC)=O

InChI:

InChI=1/C15H15NO6/c1-19-12-7-9(15(18)21-3)10(8-13(12)20-2)16-14(17)11-5-4-6-22-11/h4-8H,1-3H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4218 kcal/mol

Physical Properties
Molecular Weight: 305.286 g/mol	logS: -3.58893	SlogP: 2.3357	Reactive groups: 0

Topological Properties
Globularity: 0.0277012	Sterimol/B1: 2.60831	Sterimol/B2: 2.82309	Sterimol/B3: 6.31921
Sterimol/B4: 6.99124	Sterimol/L: 15.8578

Surface and Volume Properties
Accessible surface: 551.479	Positive charged surface: 397.404	Negative charged surface: 154.076	Volume: 275.25
Hydrophobic surface: 463.419	Hydrophilic surface: 88.06

Pharmacophoric Properties
Hydrogen bond donors: 1	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.