MMsINC Database Search


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MMsINC code: MMs03520174

Type: Neutral
Formula: C₁₄H₁₄ClNO

SMILES:

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

InChI:

InChI=1/C14H14ClNO/c1-14(17,10-5-3-2-4-6-10)12-9-11(15)7-8-13(12)16/h2-9,17H,16H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8444 kcal/mol

Physical Properties
Molecular Weight: 247.725 g/mol	logS: -3.70618	SlogP: 3.4895	Reactive groups: 0

Topological Properties
Globularity: 0.271967	Sterimol/B1: 2.04222	Sterimol/B2: 3.59563	Sterimol/B3: 4.812
Sterimol/B4: 6.86903	Sterimol/L: 12.5937

Surface and Volume Properties
Accessible surface: 438.321	Positive charged surface: 222.773	Negative charged surface: 215.548	Volume: 235.75
Hydrophobic surface: 362.444	Hydrophilic surface: 75.877

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.