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MMsINC code: MMs00931132

Type: Neutral
Formula: C₁₈H₁₆ClN₃O₄

SMILES:

Clc1c(n(nc1C)Cc1oc(cc1)C(=O)Nc1cc(ccc1)C(O)=O)C

InChI:

InChI=1/C18H16ClN3O4/c1-10-16(19)11(2)22(21-10)9-14-6-7-15(26-14)17(23)20-13-5-3-4-12(8-13)18(24)25/h3-8H,9H2,1-2H3,(H,20,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3093 kcal/mol

Physical Properties
Molecular Weight: 373.796 g/mol	logS: -4.68778	SlogP: 4.01154	Reactive groups: 0

Topological Properties
Globularity: 0.115178	Sterimol/B1: 3.11891	Sterimol/B2: 3.38233	Sterimol/B3: 5.80417
Sterimol/B4: 6.0172	Sterimol/L: 17.7955

Surface and Volume Properties
Accessible surface: 626.271	Positive charged surface: 340.239	Negative charged surface: 286.032	Volume: 329.875
Hydrophobic surface: 457.047	Hydrophilic surface: 169.224

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00931133
CHEMDIV-ZINC04179987