MMsINC Database Search


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MMsINC code: MMs01192006

Type: Neutral
Formula: C₁₉H₁₅ClNO₃-

SMILES:

Clc1ccccc1Cn1c2c(cc1C(=O)[O-])c(OCC=C)ccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.2205 kcal/mol

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

Topological Properties
Globularity: 0.101042	Sterimol/B1: 3.19182	Sterimol/B2: 5.13922	Sterimol/B3: 5.21959
Sterimol/B4: 5.97773	Sterimol/L: 16.1299

Surface and Volume Properties
Accessible surface: 574.827	Positive charged surface: 269.936	Negative charged surface: 299.964	Volume: 318.375
Hydrophobic surface: 429.671	Hydrophilic surface: 145.156

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

MMs01192007
COMGENEX-ZINC06712653