MMsINC Database Search


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MMsINC code: MMs00928802

Type: Ionized
Formula: C₂₁H₁₉ClNO₂-

SMILES:

Clc1cc(C)c(-n2c(ccc2CCC(=O)[O-])-c2ccc(cc2)C)cc1

InChI:

InChI=1/C21H20ClNO2/c1-14-3-5-16(6-4-14)20-11-8-18(9-12-21(24)25)23(20)19-10-7-17(22)13-15(19)2/h3-8,10-11,13H,9,12H2,1-2H3,(H,24,25)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7254 kcal/mol

Physical Properties
Molecular Weight: 352.841 g/mol	logS: -5.63599	SlogP: 4.09701	Reactive groups: 0

Topological Properties
Globularity: 0.160937	Sterimol/B1: 3.84978	Sterimol/B2: 4.45071	Sterimol/B3: 5.30792
Sterimol/B4: 7.13835	Sterimol/L: 15.6503

Surface and Volume Properties
Accessible surface: 590.671	Positive charged surface: 307.035	Negative charged surface: 283.636	Volume: 344.125
Hydrophobic surface: 491.128	Hydrophilic surface: 99.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs00928801
CHEMDIV-ZINC04140645