MMsINC Database Search


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MMsINC code: MMs01367806

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

o1nc(C)c(COC(=O)c2ccccc2Oc2ccccc2)c1C

InChI:

InChI=1/C19H17NO4/c1-13-17(14(2)24-20-13)12-22-19(21)16-10-6-7-11-18(16)23-15-8-4-3-5-9-15/h3-11H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7915 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.59035	SlogP: 4.70714	Reactive groups: 0

Topological Properties
Globularity: 0.132404	Sterimol/B1: 2.00351	Sterimol/B2: 3.12625	Sterimol/B3: 5.99927
Sterimol/B4: 7.12481	Sterimol/L: 16.9863

Surface and Volume Properties
Accessible surface: 597.89	Positive charged surface: 331.456	Negative charged surface: 266.434	Volume: 311.25
Hydrophobic surface: 534.996	Hydrophilic surface: 62.894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.