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MMsINC code: MMs02238478

Type: Neutral
Formula: C₂₃H₁₉ClO₃

SMILES:

Clc1ccccc1C(C(C(O)=O)c1ccccc1)CC(=O)c1ccccc1

InChI:

InChI=1/C23H19ClO3/c24-20-14-8-7-13-18(20)19(15-21(25)16-9-3-1-4-10-16)22(23(26)27)17-11-5-2-6-12-17/h1-14,19,22H,15H2,(H,26,27)/t19-,22+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.276 kcal/mol

Physical Properties
Molecular Weight: 378.855 g/mol	logS: -5.7097	SlogP: 5.565	Reactive groups: 0

Topological Properties
Globularity: 0.198871	Sterimol/B1: 2.54447	Sterimol/B2: 4.33723	Sterimol/B3: 4.44576
Sterimol/B4: 11.5924	Sterimol/L: 13.9774

Surface and Volume Properties
Accessible surface: 613.501	Positive charged surface: 311.994	Negative charged surface: 301.506	Volume: 357.375
Hydrophobic surface: 534.563	Hydrophilic surface: 78.938

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02238479
NCID-ZINC01581042