MMsINC Database Search


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MMsINC code: MMs00003020

Type: Neutral
Formula: C₁₉H₁₅ClO₄

SMILES:

Clc1ccc(cc1)C(CC(=O)C)C=1C(Oc2c(cccc2)C=1O)=O

InChI:

InChI=1/C19H15ClO4/c1-11(21)10-15(12-6-8-13(20)9-7-12)17-18(22)14-4-2-3-5-16(14)24-19(17)23/h2-9,15,22H,10H2,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.6816 kcal/mol

Physical Properties
Molecular Weight: 342.778 g/mol	logS: -5.11352	SlogP: 4.291	Reactive groups: 1

Topological Properties
Globularity: 0.160122	Sterimol/B1: 2.28259	Sterimol/B2: 4.00321	Sterimol/B3: 4.60921
Sterimol/B4: 9.25586	Sterimol/L: 14.085

Surface and Volume Properties
Accessible surface: 550.477	Positive charged surface: 285.069	Negative charged surface: 265.408	Volume: 305.375
Hydrophobic surface: 456.414	Hydrophilic surface: 94.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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.