MMsINC Database Search


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MMsINC code: MMs00836879

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

o1c2c(nc1-c1cc(OC)c(OC)c(OC)c1)cc(cc2)C

InChI:

InChI=1/C17H17NO4/c1-10-5-6-13-12(7-10)18-17(22-13)11-8-14(19-2)16(21-4)15(9-11)20-3/h5-9H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2917 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -5.32561	SlogP: 3.82902	Reactive groups: 0

Topological Properties
Globularity: 0.0183596	Sterimol/B1: 2.68698	Sterimol/B2: 2.85938	Sterimol/B3: 5.21837
Sterimol/B4: 6.61654	Sterimol/L: 16.8707

Surface and Volume Properties
Accessible surface: 563.059	Positive charged surface: 420.279	Negative charged surface: 142.779	Volume: 287.875
Hydrophobic surface: 502.693	Hydrophilic surface: 60.366

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.