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MMsINC code: MMs02384251

Type: Neutral
Formula: C₂₁H₁₅ClN₂O₄

SMILES:

Clc1cc2nc3c(cc(OC)cc3)c(Nc3cc(O)c(cc3)C(O)=O)c2cc1

InChI:

InChI=1/C21H15ClN2O4/c1-28-13-4-7-17-16(10-13)20(14-5-2-11(22)8-18(14)24-17)23-12-3-6-15(21(26)27)19(25)9-12/h2-10,25H,1H3,(H,23,24)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.449 kcal/mol

Physical Properties
Molecular Weight: 394.814 g/mol	logS: -5.83254	SlogP: 5.1974	Reactive groups: 0

Topological Properties
Globularity: 0.152824	Sterimol/B1: 2.52754	Sterimol/B2: 4.00464	Sterimol/B3: 4.46954
Sterimol/B4: 12.7117	Sterimol/L: 14.0834

Surface and Volume Properties
Accessible surface: 623.549	Positive charged surface: 352.8	Negative charged surface: 265.226	Volume: 344.625
Hydrophobic surface: 439.353	Hydrophilic surface: 184.196

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02384252
NCID-ZINC04366432