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MMsINC code: MMs02581350

Type: Ionized
Formula: C₁₈H₁₄ClN₂O₂-

SMILES:

Clc1ccc2c(ncc(C(=O)[O-])c2Nc2ccc(cc2)C)c1C

InChI:

InChI=1/C18H15ClN2O2/c1-10-3-5-12(6-4-10)21-17-13-7-8-15(19)11(2)16(13)20-9-14(17)18(22)23/h3-9H,1-2H3,(H,20,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1202 kcal/mol

Physical Properties
Molecular Weight: 325.775 g/mol	logS: -5.19227	SlogP: 3.61214	Reactive groups: 0

Topological Properties
Globularity: 0.0589571	Sterimol/B1: 2.79829	Sterimol/B2: 3.53431	Sterimol/B3: 4.75646
Sterimol/B4: 7.9018	Sterimol/L: 14.7052

Surface and Volume Properties
Accessible surface: 540.102	Positive charged surface: 282.637	Negative charged surface: 254.973	Volume: 299
Hydrophobic surface: 444.625	Hydrophilic surface: 95.477

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02581349
OTAVA-ZINC02889526