MMsINC Database Search


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MMsINC code: MMs02893678

Type: Ionized
Formula: C₁₈H₁₃ClNO₂-

SMILES:

Clc1c2nc(-c3ccc(cc3)C)c(C)c(c2ccc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1951 kcal/mol

Physical Properties
Molecular Weight: 310.76 g/mol	logS: -5.96713	SlogP: 3.53554	Reactive groups: 0

Topological Properties
Globularity: 0.0539065	Sterimol/B1: 3.23728	Sterimol/B2: 3.36013	Sterimol/B3: 5.28292
Sterimol/B4: 5.81158	Sterimol/L: 15.1542

Surface and Volume Properties
Accessible surface: 536.797	Positive charged surface: 242.09	Negative charged surface: 286.866	Volume: 289.375
Hydrophobic surface: 452.022	Hydrophilic surface: 84.775

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:

MMs02893677
PUBCHEM-ZINC02526096