MMsINC Database Search


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MMsINC code: MMs01799328

Type: Neutral
Formula: C₁₉H₁₇NO₅

SMILES:

O(C(=O)c1ccc(OC)cc1)c1cc2c([nH]c(C)c2C(OC)=O)cc1

InChI:

InChI=1/C19H17NO5/c1-11-17(19(22)24-3)15-10-14(8-9-16(15)20-11)25-18(21)12-4-6-13(23-2)7-5-12/h4-10,20H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.364 kcal/mol

Physical Properties
Molecular Weight: 339.347 g/mol	logS: -4.53434	SlogP: 3.49072	Reactive groups: 0

Topological Properties
Globularity: 0.048929	Sterimol/B1: 3.32522	Sterimol/B2: 3.92858	Sterimol/B3: 5.26255
Sterimol/B4: 6.11878	Sterimol/L: 18.4876

Surface and Volume Properties
Accessible surface: 613.744	Positive charged surface: 395.625	Negative charged surface: 212.252	Volume: 316.5
Hydrophobic surface: 508.707	Hydrophilic surface: 105.037

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.