MMsINC Database Search


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MMsINC code: MMs00079233

Type: Neutral
Formula: C₁₈H₁₅NO₄

SMILES:

O1\C(\N=C(c2cc(OC)ccc2)C1=O)=C\c1ccc(OC)cc1

InChI:

InChI=1/C18H15NO4/c1-21-14-8-6-12(7-9-14)10-16-19-17(18(20)23-16)13-4-3-5-15(11-13)22-2/h3-11H,1-2H3/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.463 kcal/mol

Physical Properties
Molecular Weight: 309.321 g/mol	logS: -5.15777	SlogP: 3.0483	Reactive groups: 0

Topological Properties
Globularity: 0.00557429	Sterimol/B1: 2.38959	Sterimol/B2: 2.50159	Sterimol/B3: 3.62747
Sterimol/B4: 8.10117	Sterimol/L: 15.5728

Surface and Volume Properties
Accessible surface: 553.151	Positive charged surface: 351.17	Negative charged surface: 201.981	Volume: 292.625
Hydrophobic surface: 447.225	Hydrophilic surface: 105.926

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.