MMsINC Database Search


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MMsINC code: MMs02694579

Type: Neutral
Formula: C₁₅H₁₃ClO₃

SMILES:

Clc1ccc(OC(=O)\C=C\c2oc(cc2)C)cc1C

InChI:

InChI=1/C15H13ClO3/c1-10-9-13(5-7-14(10)16)19-15(17)8-6-12-4-3-11(2)18-12/h3-9H,1-2H3/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6046 kcal/mol

Physical Properties
Molecular Weight: 276.719 g/mol	logS: -4.96448	SlogP: 4.16864	Reactive groups: 0

Topological Properties
Globularity: 0.047121	Sterimol/B1: 2.49503	Sterimol/B2: 2.59082	Sterimol/B3: 4.5172
Sterimol/B4: 5.17301	Sterimol/L: 17.5987

Surface and Volume Properties
Accessible surface: 524.902	Positive charged surface: 261.026	Negative charged surface: 263.876	Volume: 257.375
Hydrophobic surface: 482.238	Hydrophilic surface: 42.664

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.