MMsINC Database Search


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MMsINC code: MMs00047093

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1cc(ccc1OCc1ccccc1)C=O

InChI:

InChI=1/C14H11ClO2/c15-13-8-12(9-16)6-7-14(13)17-10-11-4-2-1-3-5-11/h1-9H,10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4197 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -3.94356	SlogP: 3.9979	Reactive groups: 1

Topological Properties
Globularity: 0.0692096	Sterimol/B1: 3.61693	Sterimol/B2: 3.62148	Sterimol/B3: 3.90729
Sterimol/B4: 4.76126	Sterimol/L: 15.4945

Surface and Volume Properties
Accessible surface: 471.095	Positive charged surface: 232.532	Negative charged surface: 238.563	Volume: 230.125
Hydrophobic surface: 403.535	Hydrophilic surface: 67.56

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.