MMsINC Database Search


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MMsINC code: MMs01502975

Type: Neutral
Formula: C₁₈H₁₇ClO₄

SMILES:

Clc1ccc(OC(C(Oc2ccc(cc2)C(=O)C)=O)(C)C)cc1

InChI:

InChI=1/C18H17ClO4/c1-12(20)13-4-8-15(9-5-13)22-17(21)18(2,3)23-16-10-6-14(19)7-11-16/h4-11H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.45 kcal/mol

Physical Properties
Molecular Weight: 332.783 g/mol	logS: -5.27674	SlogP: 4.3056	Reactive groups: 0

Topological Properties
Globularity: 0.105888	Sterimol/B1: 3.47582	Sterimol/B2: 3.96993	Sterimol/B3: 5.54173
Sterimol/B4: 6.44744	Sterimol/L: 15.154

Surface and Volume Properties
Accessible surface: 571.225	Positive charged surface: 290.504	Negative charged surface: 280.721	Volume: 303.625
Hydrophobic surface: 473.621	Hydrophilic surface: 97.604

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.