MMsINC Database Search


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MMsINC code: MMs01900766

Type: Neutral
Formula: C₁₆H₁₃ClO₃

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C\C(OCC=C)=O

InChI:

InChI=1/C16H13ClO3/c1-2-10-19-16(18)9-7-14-6-8-15(20-14)12-4-3-5-13(17)11-12/h2-9,11H,1,10H2/b9-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3694 kcal/mol

Physical Properties
Molecular Weight: 288.73 g/mol	logS: -5.6497	SlogP: 4.3424	Reactive groups: 0

Topological Properties
Globularity: 0.00692161	Sterimol/B1: 2.16171	Sterimol/B2: 3.07429	Sterimol/B3: 3.43041
Sterimol/B4: 6.89146	Sterimol/L: 18.7518

Surface and Volume Properties
Accessible surface: 553.632	Positive charged surface: 260.954	Negative charged surface: 292.678	Volume: 273.875
Hydrophobic surface: 445.743	Hydrophilic surface: 107.889

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.