MMsINC Database Search


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MMsINC code: MMs02298929

Type: Neutral
Formula: C₁₉H₁₇NO₄

SMILES:

O=C1c2n(C)c(-c3ccccc3)c(c2C(=O)C=C1C)C(OCC)=O

InChI:

InChI=1/C19H17NO4/c1-4-24-19(23)15-14-13(21)10-11(2)18(22)17(14)20(3)16(15)12-8-6-5-7-9-12/h5-10H,4H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.9974 kcal/mol

Physical Properties
Molecular Weight: 323.348 g/mol	logS: -4.26058	SlogP: 3.5533	Reactive groups: 1

Topological Properties
Globularity: 0.0570813	Sterimol/B1: 2.22896	Sterimol/B2: 2.33303	Sterimol/B3: 4.59169
Sterimol/B4: 9.83729	Sterimol/L: 14.299

Surface and Volume Properties
Accessible surface: 563.205	Positive charged surface: 326.084	Negative charged surface: 237.121	Volume: 308
Hydrophobic surface: 430.572	Hydrophilic surface: 132.633

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.