MMsINC Database Search


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MMsINC code: MMs02091438

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1cc2c(OC(=O)C(c3ccc(OC)cc3)=C2C)cc1C

InChI:

InChI=1/C18H15ClO3/c1-10-8-16-14(9-15(10)19)11(2)17(18(20)22-16)12-4-6-13(21-3)7-5-12/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.103 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.82403	SlogP: 4.50672	Reactive groups: 0

Topological Properties
Globularity: 0.0394652	Sterimol/B1: 2.73013	Sterimol/B2: 3.6714	Sterimol/B3: 4.1188
Sterimol/B4: 4.86368	Sterimol/L: 17.2537

Surface and Volume Properties
Accessible surface: 539.682	Positive charged surface: 298.232	Negative charged surface: 241.451	Volume: 294.625
Hydrophobic surface: 474.057	Hydrophilic surface: 65.625

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.