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PUBCHEM-ZINC05635549

MMsINC code: MMs03331185

Type: Ionized
Formula: C₂₀H₁₆ClN₂O₃-

SMILES:

Clc1ccc(cc1)C(=O)\C=C\NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-]

InChI:

InChI=1/C20H17ClN2O3/c21-15-7-5-13(6-8-15)19(24)9-10-22-18(20(25)26)11-14-12-23-17-4-2-1-3-16(14)17/h1-10,12,18,22-23H,11H2,(H,25,26)/p-1/b10-9+/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.659 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 367.812 g/mol	logS: -4.83915	SlogP: 2.46847	Reactive groups: 1

Topological Properties
Globularity: 0.151435	Sterimol/B1: 2.30417	Sterimol/B2: 3.5295	Sterimol/B3: 5.84498
Sterimol/B4: 8.09172	Sterimol/L: 16.0084

Surface and Volume Properties
Accessible surface: 600.917	Positive charged surface: 285.807	Negative charged surface: 312.29	Volume: 338.375
Hydrophobic surface: 436.254	Hydrophilic surface: 164.663

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03331183
PUBCHEM-ZINC05635549