MMsINC Database Search


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MMsINC code: MMs02240037

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1c2cc(ccc2OC1)Cc1nccc2c1cc(OC)c(OC)c2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.029 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.01633	SlogP: 3.57147	Reactive groups: 0

Topological Properties
Globularity: 0.12226	Sterimol/B1: 2.3134	Sterimol/B2: 5.6529	Sterimol/B3: 5.75719
Sterimol/B4: 6.08629	Sterimol/L: 16.0024

Surface and Volume Properties
Accessible surface: 557.72	Positive charged surface: 410.844	Negative charged surface: 136.24	Volume: 304.625
Hydrophobic surface: 477.209	Hydrophilic surface: 80.511

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.