MMsINC Database Search


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MMsINC code: MMs02751606

Type: Neutral
Formula: C₂₃H₁₉ClO₄

SMILES:

Clc1ccc(cc1)C(OC(=O)COc1ccccc1C)C(=O)c1ccccc1

InChI:

InChI=1/C23H19ClO4/c1-16-7-5-6-10-20(16)27-15-21(25)28-23(18-11-13-19(24)14-12-18)22(26)17-8-3-2-4-9-17/h2-14,23H,15H2,1H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.716 kcal/mol

Physical Properties
Molecular Weight: 394.854 g/mol	logS: -6.60534	SlogP: 5.29012	Reactive groups: 1

Topological Properties
Globularity: 0.11496	Sterimol/B1: 1.98183	Sterimol/B2: 4.40305	Sterimol/B3: 6.6165
Sterimol/B4: 7.72025	Sterimol/L: 18.2914

Surface and Volume Properties
Accessible surface: 675.543	Positive charged surface: 341.061	Negative charged surface: 334.482	Volume: 369.75
Hydrophobic surface: 612.853	Hydrophilic surface: 62.69

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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: no related molecules available.