MMsINC Database Search


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MMsINC code: MMs03071679

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1cc2c(nc(cc2C(=O)[O-])-c2ccc(cc2)CC)cc1

InChI:

InChI=1/C18H14ClNO2/c1-2-11-3-5-12(6-4-11)17-10-15(18(21)22)14-9-13(19)7-8-16(14)20-17/h3-10H,2H2,1H3,(H,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.4027 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -6.32188	SlogP: 3.48107	Reactive groups: 0

Topological Properties
Globularity: 0.0257516	Sterimol/B1: 2.39163	Sterimol/B2: 3.74669	Sterimol/B3: 4.08736
Sterimol/B4: 6.21753	Sterimol/L: 17.5037

Surface and Volume Properties
Accessible surface: 540.738	Positive charged surface: 245.952	Negative charged surface: 284.855	Volume: 287.125
Hydrophobic surface: 418.744	Hydrophilic surface: 121.994

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

MMs03071678
PUBCHEM-ZINC03757120