MMsINC Database Search


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MMsINC code: MMs02322942

Type: Tautomer
Formula: C₁₈H₁₂ClNO₃

SMILES:

Clc1cc(C(=O)CC(=O)c2nc3c(cc2)cccc3)c(O)cc1

InChI:

InChI=1/C18H12ClNO3/c19-12-6-8-16(21)13(9-12)17(22)10-18(23)15-7-5-11-3-1-2-4-14(11)20-15/h1-9,21H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2664 kcal/mol

Physical Properties
Molecular Weight: 325.751 g/mol	logS: -4.78476	SlogP: 4.0495	Reactive groups: 0

Topological Properties
Globularity: 0.00365423	Sterimol/B1: 2.3086	Sterimol/B2: 2.44113	Sterimol/B3: 4.59035
Sterimol/B4: 5.90047	Sterimol/L: 16.757

Surface and Volume Properties
Accessible surface: 549.39	Positive charged surface: 267.161	Negative charged surface: 276.693	Volume: 288.625
Hydrophobic surface: 438.678	Hydrophilic surface: 110.712

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02322940
NCID-ZINC01690705