MMsINC Database Search


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MMsINC code: MMs02683379

Type: Neutral
Formula: C₁₄H₁₄ClNO

SMILES:

Clc1cc(C(O)c2ccccc2)c(NC)cc1

InChI:

InChI=1/C14H14ClNO/c1-16-13-8-7-11(15)9-12(13)14(17)10-5-3-2-4-6-10/h2-9,14,16-17H,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9642 kcal/mol

Physical Properties
Molecular Weight: 247.725 g/mol	logS: -3.45455	SlogP: 3.5589	Reactive groups: 0

Topological Properties
Globularity: 0.172324	Sterimol/B1: 2.43418	Sterimol/B2: 3.20566	Sterimol/B3: 3.95026
Sterimol/B4: 8.70481	Sterimol/L: 11.3978

Surface and Volume Properties
Accessible surface: 450.447	Positive charged surface: 238.408	Negative charged surface: 212.039	Volume: 239.375
Hydrophobic surface: 409.083	Hydrophilic surface: 41.364

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.