MMsINC Database Search


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MMsINC code: MMs02794411

Type: Neutral
Formula: C₁₇H₁₅ClO₃

SMILES:

Clc1cc(ccc1)CCC(Oc1ccc(cc1)C(=O)C)=O

InChI:

InChI=1/C17H15ClO3/c1-12(19)14-6-8-16(9-7-14)21-17(20)10-5-13-3-2-4-15(18)11-13/h2-4,6-9,11H,5,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5265 kcal/mol

Physical Properties
Molecular Weight: 302.757 g/mol	logS: -4.48889	SlogP: 4.08077	Reactive groups: 0

Topological Properties
Globularity: 0.0203816	Sterimol/B1: 2.62697	Sterimol/B2: 3.25181	Sterimol/B3: 4.15836
Sterimol/B4: 4.53952	Sterimol/L: 18.4621

Surface and Volume Properties
Accessible surface: 555.248	Positive charged surface: 275.775	Negative charged surface: 279.472	Volume: 283.625
Hydrophobic surface: 482.37	Hydrophilic surface: 72.878

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.