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MMsINC code: MMs02238482

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3774 kcal/mol

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

Topological Properties
Globularity: 0.139993	Sterimol/B1: 3.96525	Sterimol/B2: 4.9208	Sterimol/B3: 5.65657
Sterimol/B4: 6.44804	Sterimol/L: 16.5998

Surface and Volume Properties
Accessible surface: 604.968	Positive charged surface: 318.436	Negative charged surface: 286.531	Volume: 360.75
Hydrophobic surface: 514.319	Hydrophilic surface: 90.649

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

MMs02238483
NCID-ZINC01581044