MMsINC Database Search


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MMsINC code: MMs01640512

Type: Neutral
Formula: C₁₉H₁₆NO₃-

SMILES:

o1c2c(nc1/C(=C/c1ccc(cc1)CC)/CC(=O)[O-])cccc2

InChI:

InChI=1/C19H17NO3/c1-2-13-7-9-14(10-8-13)11-15(12-18(21)22)19-20-16-5-3-4-6-17(16)23-19/h3-11H,2,12H2,1H3,(H,21,22)/p-1/b15-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5578 kcal/mol

Physical Properties
Molecular Weight: 306.341 g/mol	logS: -5.23093	SlogP: 3.07077	Reactive groups: 0

Topological Properties
Globularity: 0.0435139	Sterimol/B1: 3.0339	Sterimol/B2: 3.27681	Sterimol/B3: 4.02353
Sterimol/B4: 6.97856	Sterimol/L: 18.2851

Surface and Volume Properties
Accessible surface: 571.442	Positive charged surface: 321.336	Negative charged surface: 250.106	Volume: 300.625
Hydrophobic surface: 438.272	Hydrophilic surface: 133.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01640513
ENAMINE-ZINC05798246