MMsINC Database Search


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MMsINC code: MMs00644846

Type: Neutral
Formula: C₁₅H₁₁ClO₃

SMILES:

Clc1cc(ccc1OC(=O)Cc1ccccc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.8067 kcal/mol

Physical Properties
Molecular Weight: 274.703 g/mol	logS: -4.30081	SlogP: 3.30057	Reactive groups: 1

Topological Properties
Globularity: 0.0916982	Sterimol/B1: 2.22626	Sterimol/B2: 3.65393	Sterimol/B3: 4.76104
Sterimol/B4: 5.08689	Sterimol/L: 14.9256

Surface and Volume Properties
Accessible surface: 496.567	Positive charged surface: 253.766	Negative charged surface: 242.8	Volume: 250
Hydrophobic surface: 409.022	Hydrophilic surface: 87.545

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.