MMsINC Database Search


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MMsINC code: MMs03281555

Type: Neutral
Formula: C₁₆H₁₃ClO₄

SMILES:

Clc1cc(ccc1)-c1oc(cc1)\C=C(/C(=O)C)\C(OC)=O

InChI:

InChI=1/C16H13ClO4/c1-10(18)14(16(19)20-2)9-13-6-7-15(21-13)11-4-3-5-12(17)8-11/h3-9H,1-2H3/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4624 kcal/mol

Physical Properties
Molecular Weight: 304.729 g/mol	logS: -5.50177	SlogP: 3.7454	Reactive groups: 1

Topological Properties
Globularity: 0.0547885	Sterimol/B1: 2.53656	Sterimol/B2: 4.11046	Sterimol/B3: 4.61162
Sterimol/B4: 5.68485	Sterimol/L: 16.0478

Surface and Volume Properties
Accessible surface: 526.369	Positive charged surface: 282.347	Negative charged surface: 244.022	Volume: 272
Hydrophobic surface: 467.516	Hydrophilic surface: 58.853

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.