MMsINC Database Search


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MMsINC code: MMs02634557

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(C)c1ccccc1\C=N\c1ccc(cc1)C(OCC)=O

InChI:

InChI=1/C17H17NO3/c1-3-21-17(19)13-8-10-15(11-9-13)18-12-14-6-4-5-7-16(14)20-2/h4-12H,3H2,1-2H3/b18-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2301 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.06894	SlogP: 3.6225	Reactive groups: 0

Topological Properties
Globularity: 0.0236463	Sterimol/B1: 2.54122	Sterimol/B2: 3.58014	Sterimol/B3: 3.64273
Sterimol/B4: 5.94605	Sterimol/L: 18.4451

Surface and Volume Properties
Accessible surface: 560.656	Positive charged surface: 382.958	Negative charged surface: 177.698	Volume: 283.375
Hydrophobic surface: 483.782	Hydrophilic surface: 76.874

Pharmacophoric Properties
Hydrogen bond donors: 0	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.