MMsINC Database Search


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MMsINC code: MMs03253534

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(ccc1OC(=O)C)C(=O)c1ccccc1

InChI:

InChI=1/C15H11ClO3/c1-10(17)19-14-8-7-12(9-13(14)16)15(18)11-5-3-2-4-6-11/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4571 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.5455	SlogP: 3.4963	Reactive groups: 0

Topological Properties
Globularity: 0.0280243	Sterimol/B1: 2.78689	Sterimol/B2: 3.39831	Sterimol/B3: 3.77364
Sterimol/B4: 5.39487	Sterimol/L: 15.3307

Surface and Volume Properties
Accessible surface: 487.925	Positive charged surface: 224.428	Negative charged surface: 263.497	Volume: 246.25
Hydrophobic surface: 415.1	Hydrophilic surface: 72.825

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.