MMsINC Database Search


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MMsINC code: MMs02216591

Type: Neutral
Formula: C₁₉H₁₅ClO₃

SMILES:

Clc1ccc(cc1)CCCC1=C(O)C(=O)c2c(cccc2)C1=O

InChI:

InChI=1/C19H15ClO3/c20-13-10-8-12(9-11-13)4-3-7-16-17(21)14-5-1-2-6-15(14)18(22)19(16)23/h1-2,5-6,8-11,23H,3-4,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.8265 kcal/mol

Physical Properties
Molecular Weight: 326.779 g/mol	logS: -5.60728	SlogP: 4.55397	Reactive groups: 1

Topological Properties
Globularity: 0.0872387	Sterimol/B1: 2.41874	Sterimol/B2: 4.10624	Sterimol/B3: 4.26481
Sterimol/B4: 6.92801	Sterimol/L: 17.1089

Surface and Volume Properties
Accessible surface: 560.942	Positive charged surface: 274.964	Negative charged surface: 285.978	Volume: 303
Hydrophobic surface: 459.781	Hydrophilic surface: 101.161

Pharmacophoric Properties
Hydrogen bond donors: 2	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.