MMsINC Database Search


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MMsINC code: MMs00548504

Type: Neutral
Formula: C₁₅H₁₆ClNO

SMILES:

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

InChI:

InChI=1/C15H16ClNO/c1-2-15(18,11-6-4-3-5-7-11)13-10-12(16)8-9-14(13)17/h3-10,18H,2,17H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8723 kcal/mol

Physical Properties
Molecular Weight: 261.752 g/mol	logS: -3.90795	SlogP: 3.8796	Reactive groups: 0

Topological Properties
Globularity: 0.25381	Sterimol/B1: 2.24389	Sterimol/B2: 3.43009	Sterimol/B3: 4.8145
Sterimol/B4: 7.32819	Sterimol/L: 12.6452

Surface and Volume Properties
Accessible surface: 462.981	Positive charged surface: 245.402	Negative charged surface: 217.579	Volume: 251.875
Hydrophobic surface: 380.985	Hydrophilic surface: 81.996

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.