MMsINC Database Search


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MMsINC code: MMs01790654

Type: Neutral
Formula: C₁₉H₁₇NO₆

SMILES:

O1c2c(cc3OCOc3c2)C(=CC1=O)CNc1ccc(OC)cc1OC

InChI:

InChI=1/C19H17NO6/c1-22-12-3-4-14(16(6-12)23-2)20-9-11-5-19(21)26-15-8-18-17(7-13(11)15)24-10-25-18/h3-8,20H,9-10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.952 kcal/mol

Physical Properties
Molecular Weight: 355.346 g/mol	logS: -4.42725	SlogP: 2.847	Reactive groups: 0

Topological Properties
Globularity: 0.169782	Sterimol/B1: 2.21508	Sterimol/B2: 5.07639	Sterimol/B3: 6.6983
Sterimol/B4: 7.56402	Sterimol/L: 16.3157

Surface and Volume Properties
Accessible surface: 597.302	Positive charged surface: 420.64	Negative charged surface: 176.662	Volume: 316.5
Hydrophobic surface: 445.286	Hydrophilic surface: 152.016

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.