MMsINC Database Search


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MMsINC code: MMs02990164

Type: Neutral
Formula: C₁₄H₁₂ClNO₂

SMILES:

Clc1cc(ccc1)C(=O)Nc1cc(C)c(O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.0905 kcal/mol

Physical Properties
Molecular Weight: 261.708 g/mol	logS: -3.88768	SlogP: 3.60632	Reactive groups: 0

Topological Properties
Globularity: 0.0209038	Sterimol/B1: 2.11833	Sterimol/B2: 3.39356	Sterimol/B3: 3.42411
Sterimol/B4: 5.84248	Sterimol/L: 14.7207

Surface and Volume Properties
Accessible surface: 476.759	Positive charged surface: 236.95	Negative charged surface: 239.809	Volume: 239.875
Hydrophobic surface: 396.098	Hydrophilic surface: 80.661

Pharmacophoric Properties
Hydrogen bond donors: 2	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.