MMsINC Database Search


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MMsINC code: MMs02843264

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)Cc1c2cc(OC)c(OC)cc2cnc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.851 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -3.86341	SlogP: 3.57147	Reactive groups: 0

Topological Properties
Globularity: 0.150671	Sterimol/B1: 2.49602	Sterimol/B2: 4.28078	Sterimol/B3: 5.37253
Sterimol/B4: 6.62362	Sterimol/L: 14.2908

Surface and Volume Properties
Accessible surface: 539.567	Positive charged surface: 408.776	Negative charged surface: 120.852	Volume: 304.375
Hydrophobic surface: 454.713	Hydrophilic surface: 84.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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.