MMsINC Database Search


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MMsINC code: MMs02245623

Type: Neutral
Formula: C₁₇H₁₇NO₆

SMILES:

O1c2cc(ccc2OC1)COC(=O)Nc1cc(OC)ccc1OC

InChI:

InChI=1/C17H17NO6/c1-20-12-4-6-14(21-2)13(8-12)18-17(19)22-9-11-3-5-15-16(7-11)24-10-23-15/h3-8H,9-10H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5411 kcal/mol

Physical Properties
Molecular Weight: 331.324 g/mol	logS: -3.48755	SlogP: 3.4476	Reactive groups: 0

Topological Properties
Globularity: 0.0314138	Sterimol/B1: 2.54859	Sterimol/B2: 3.03811	Sterimol/B3: 4.1825
Sterimol/B4: 8.83528	Sterimol/L: 17.9684

Surface and Volume Properties
Accessible surface: 595.529	Positive charged surface: 434.254	Negative charged surface: 161.275	Volume: 301.25
Hydrophobic surface: 463.5	Hydrophilic surface: 132.029

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.