MMsINC Database Search


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MMsINC code: MMs00650613

Type: Neutral
Formula: C₂₂H₁₇ClO₄

SMILES:

Clc1ccc(cc1)C(=O)C(OC(=O)c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C22H17ClO4/c1-26-19-13-9-17(10-14-19)22(25)27-21(16-5-3-2-4-6-16)20(24)15-7-11-18(23)12-8-15/h2-14,21H,1H3/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.908 kcal/mol

Physical Properties
Molecular Weight: 380.827 g/mol	logS: -6.41843	SlogP: 5.2251	Reactive groups: 0

Topological Properties
Globularity: 0.104952	Sterimol/B1: 3.15031	Sterimol/B2: 3.73966	Sterimol/B3: 5.18774
Sterimol/B4: 7.33771	Sterimol/L: 19.2617

Surface and Volume Properties
Accessible surface: 640.895	Positive charged surface: 331.292	Negative charged surface: 309.603	Volume: 351.5
Hydrophobic surface: 574.549	Hydrophilic surface: 66.346

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.