MMsINC Database Search


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MMsINC code: MMs01106324

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

Oc1ccccc1\C=N\c1ccc(cc1)C(OCCC)=O

InChI:

InChI=1/C17H17NO3/c1-2-11-21-17(20)13-7-9-15(10-8-13)18-12-14-5-3-4-6-16(14)19/h3-10,12,19H,2,11H2,1H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1725 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.85838	SlogP: 3.7096	Reactive groups: 0

Topological Properties
Globularity: 0.014537	Sterimol/B1: 2.68208	Sterimol/B2: 2.81235	Sterimol/B3: 3.15539
Sterimol/B4: 5.37835	Sterimol/L: 19.3975

Surface and Volume Properties
Accessible surface: 566.179	Positive charged surface: 357.913	Negative charged surface: 208.266	Volume: 283.5
Hydrophobic surface: 452.936	Hydrophilic surface: 113.243

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.