MMsINC Database Search


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MMsINC code: MMs01720351

Type: Neutral
Formula: C₁₉H₁₇NO₃

SMILES:

o1nc(-c2ccccc2)c(C(Oc2c(cccc2C)C)=O)c1C

InChI:

InChI=1/C19H17NO3/c1-12-8-7-9-13(2)18(12)22-19(21)16-14(3)23-20-17(16)15-10-5-4-6-11-15/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.329 kcal/mol

Physical Properties
Molecular Weight: 307.349 g/mol	logS: -5.1748	SlogP: 4.48606	Reactive groups: 0

Topological Properties
Globularity: 0.0449702	Sterimol/B1: 2.28842	Sterimol/B2: 2.90229	Sterimol/B3: 3.72845
Sterimol/B4: 8.9659	Sterimol/L: 14.0947

Surface and Volume Properties
Accessible surface: 516.093	Positive charged surface: 265.188	Negative charged surface: 250.905	Volume: 299.625
Hydrophobic surface: 459.448	Hydrophilic surface: 56.645

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.