MMsINC Database Search


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MMsINC code: MMs01346400

Type: Tautomer
Formula: C₁₇H₁₄ClNO₃

SMILES:

Clc1ccccc1C(=O)N1Cc2c(CC1C(O)=O)cccc2

InChI:

InChI=1/C17H14ClNO3/c18-14-8-4-3-7-13(14)16(20)19-10-12-6-2-1-5-11(12)9-15(19)17(21)22/h1-8,15H,9-10H2,(H,21,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.4219 kcal/mol

Physical Properties
Molecular Weight: 315.756 g/mol	logS: -4.10692	SlogP: 3.25807	Reactive groups: 0

Topological Properties
Globularity: 0.150524	Sterimol/B1: 3.41396	Sterimol/B2: 3.83543	Sterimol/B3: 4.43168
Sterimol/B4: 7.76635	Sterimol/L: 13.259

Surface and Volume Properties
Accessible surface: 507.778	Positive charged surface: 262.323	Negative charged surface: 245.455	Volume: 280.125
Hydrophobic surface: 412.778	Hydrophilic surface: 95

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	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

search links for this molecule:

Parent related molecule:

MMs01346399
ENAMINE-ZINC03278123