MMsINC Database Search


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MMsINC code: MMs02904566

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

ClC(=O)c1ccccc1COC(=O)c1ccccc1

InChI:

InChI=1/C15H11ClO3/c16-14(17)13-9-5-4-8-12(13)10-19-15(18)11-6-2-1-3-7-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8775 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.66066	SlogP: 3.689	Reactive groups: 1

Topological Properties
Globularity: 0.00398322	Sterimol/B1: 2.36679	Sterimol/B2: 2.38231	Sterimol/B3: 3.94037
Sterimol/B4: 5.36266	Sterimol/L: 15.0799

Surface and Volume Properties
Accessible surface: 489.157	Positive charged surface: 209.242	Negative charged surface: 279.915	Volume: 247.875
Hydrophobic surface: 349.728	Hydrophilic surface: 139.429

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.