MMsINC Database Search


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MMsINC code: MMs01191886

Type: Neutral
Formula: C₁₉H₁₅ClNO₃-

SMILES:

Clc1cc(ccc1)Cn1c2c(cc1C(=O)[O-])c(OCC=C)ccc2

InChI:

InChI=1/C19H16ClNO3/c1-2-9-24-18-8-4-7-16-15(18)11-17(19(22)23)21(16)12-13-5-3-6-14(20)10-13/h2-8,10-11H,1,9,12H2,(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9751 kcal/mol

Physical Properties
Molecular Weight: 340.786 g/mol	logS: -5.00036	SlogP: 3.5377	Reactive groups: 0

Topological Properties
Globularity: 0.102728	Sterimol/B1: 2.99603	Sterimol/B2: 5.08319	Sterimol/B3: 5.20496
Sterimol/B4: 6.08829	Sterimol/L: 16.5532

Surface and Volume Properties
Accessible surface: 584.637	Positive charged surface: 271.608	Negative charged surface: 307.378	Volume: 316.875
Hydrophobic surface: 437.325	Hydrophilic surface: 147.312

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

MMs01191887
COMGENEX-ZINC06712470