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MMsINC code: MMs03955968

Type: Ionized
Formula: C₁₉H₁₇ClNO₃-

SMILES:

Clc1ccc(NC(=O)\C=C\c2ccc(cc2)C(C)C)cc1C(=O)[O-]

InChI:

InChI=1/C19H18ClNO3/c1-12(2)14-6-3-13(4-7-14)5-10-18(22)21-15-8-9-17(20)16(11-15)19(23)24/h3-12H,1-2H3,(H,21,22)(H,23,24)/p-1/b10-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1846 kcal/mol

Physical Properties
Molecular Weight: 342.802 g/mol	logS: -6.32919	SlogP: 3.4788	Reactive groups: 0

Topological Properties
Globularity: 0.0213471	Sterimol/B1: 2.09811	Sterimol/B2: 4.3523	Sterimol/B3: 4.36825
Sterimol/B4: 4.73951	Sterimol/L: 20.1435

Surface and Volume Properties
Accessible surface: 610.637	Positive charged surface: 296.323	Negative charged surface: 314.314	Volume: 323.75
Hydrophobic surface: 442.284	Hydrophilic surface: 168.353

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs03955967
VITASM-ZINC04679938