MMsINC Database Search


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MMsINC code: MMs00848114

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(NC(=O)C)c(Oc2ccccc2)cc1

InChI:

InChI=1/C14H12ClNO2/c1-10(17)16-13-9-11(15)7-8-14(13)18-12-5-3-2-4-6-12/h2-9H,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5371 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -4.11133	SlogP: 4.0907	Reactive groups: 0

Topological Properties
Globularity: 0.0764942	Sterimol/B1: 2.17645	Sterimol/B2: 3.30811	Sterimol/B3: 3.41296
Sterimol/B4: 8.54408	Sterimol/L: 13.9909

Surface and Volume Properties
Accessible surface: 483.392	Positive charged surface: 245.905	Negative charged surface: 237.487	Volume: 240.5
Hydrophobic surface: 434.053	Hydrophilic surface: 49.339

Pharmacophoric Properties
Hydrogen bond donors: 1	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.