MMsINC Database Search


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MMsINC code: MMs02274244

Type: Neutral
Formula: C₁₄H₁₁ClO₂

SMILES:

Clc1ccccc1OC(=O)c1ccccc1C

InChI:

InChI=1/C14H11ClO2/c1-10-6-2-3-7-11(10)14(16)17-13-9-5-4-8-12(13)15/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4039 kcal/mol

Physical Properties
Molecular Weight: 246.693 g/mol	logS: -4.70715	SlogP: 3.86762	Reactive groups: 0

Topological Properties
Globularity: 0.0931819	Sterimol/B1: 2.1437	Sterimol/B2: 3.86312	Sterimol/B3: 4.44662
Sterimol/B4: 6.57881	Sterimol/L: 14.1075

Surface and Volume Properties
Accessible surface: 455.243	Positive charged surface: 223.854	Negative charged surface: 231.39	Volume: 231
Hydrophobic surface: 440.062	Hydrophilic surface: 15.181

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.