MMsINC Database Search


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MMsINC code: MMs01508857

Type: Neutral
Formula: C₁₇H₁₅ClO₅

SMILES:

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

InChI:

InChI=1/C17H15ClO5/c1-11(22-14-9-5-13(18)6-10-14)16(19)23-15-7-3-12(4-8-15)17(20)21-2/h3-11H,1-2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0447 kcal/mol

Physical Properties
Molecular Weight: 334.755 g/mol	logS: -5.01899	SlogP: 3.4995	Reactive groups: 0

Topological Properties
Globularity: 0.0360114	Sterimol/B1: 2.12976	Sterimol/B2: 3.21316	Sterimol/B3: 3.61713
Sterimol/B4: 5.88355	Sterimol/L: 20.4272

Surface and Volume Properties
Accessible surface: 590.297	Positive charged surface: 325.515	Negative charged surface: 264.782	Volume: 301.125
Hydrophobic surface: 495.181	Hydrophilic surface: 95.116

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.