MMsINC Database Search


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MMsINC code: MMs00712244

Type: Neutral
Formula: C₁₈H₁₅ClO₃

SMILES:

Clc1ccc(cc1)C1=Cc2c(OC1=O)cc(OCCC)cc2

InChI:

InChI=1/C18H15ClO3/c1-2-9-21-15-8-5-13-10-16(18(20)22-17(13)11-15)12-3-6-14(19)7-4-12/h3-8,10-11H,2,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.6219 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -5.86214	SlogP: 4.5884	Reactive groups: 0

Topological Properties
Globularity: 0.0244638	Sterimol/B1: 2.92781	Sterimol/B2: 2.96728	Sterimol/B3: 3.31183
Sterimol/B4: 4.66811	Sterimol/L: 20.0677

Surface and Volume Properties
Accessible surface: 573.836	Positive charged surface: 301.859	Negative charged surface: 271.976	Volume: 293
Hydrophobic surface: 487.275	Hydrophilic surface: 86.561

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.