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MMsINC code: MMs01526975

Type: Ionized
Formula: C₂₁H₁₅ClNO₂-

SMILES:

Clc1ccccc1\C=C\1/CCCc2c/1nc1c(cccc1)c2C(=O)[O-]

InChI:

InChI=1/C21H16ClNO2/c22-17-10-3-1-6-13(17)12-14-7-5-9-16-19(21(24)25)15-8-2-4-11-18(15)23-20(14)16/h1-4,6,8,10-12H,5,7,9H2,(H,24,25)/p-1/b14-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1041 kcal/mol

Physical Properties
Molecular Weight: 348.809 g/mol	logS: -5.92836	SlogP: 4.12857	Reactive groups: 0

Topological Properties
Globularity: 0.0648666	Sterimol/B1: 2.4417	Sterimol/B2: 4.9064	Sterimol/B3: 5.72414
Sterimol/B4: 6.0461	Sterimol/L: 16.225

Surface and Volume Properties
Accessible surface: 578.401	Positive charged surface: 279.603	Negative charged surface: 293.049	Volume: 322.75
Hydrophobic surface: 486.502	Hydrophilic surface: 91.899

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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Parent related molecule:

MMs01526974
ENAMINE-ZINC03885065