MMsINC Database Search


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MMsINC code: MMs02172761

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O1C(=Nc2c(cc(cc2)C)C1=O)\C=C\c1cc(OC)ccc1OC

InChI:

InChI=1/C19H17NO4/c1-12-4-7-16-15(10-12)19(21)24-18(20-16)9-5-13-11-14(22-2)6-8-17(13)23-3/h4-11H,1-3H3/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7391 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -5.59566	SlogP: 3.92602	Reactive groups: 0

Topological Properties
Globularity: 0.00686039	Sterimol/B1: 2.55461	Sterimol/B2: 2.58826	Sterimol/B3: 5.58595
Sterimol/B4: 5.92966	Sterimol/L: 17.7305

Surface and Volume Properties
Accessible surface: 592.096	Positive charged surface: 385.802	Negative charged surface: 206.294	Volume: 308.875
Hydrophobic surface: 503.866	Hydrophilic surface: 88.23

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.