MMsINC Database Search


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MMsINC code: MMs01507408

Type: Neutral
Formula: C₁₇H₁₈ClNO₂

SMILES:

Clc1ccc(OC(C(=O)Nc2ccccc2CC)C)cc1

InChI:

InChI=1/C17H18ClNO2/c1-3-13-6-4-5-7-16(13)19-17(20)12(2)21-15-10-8-14(18)9-11-15/h4-12H,3H2,1-2H3,(H,19,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3804 kcal/mol

Physical Properties
Molecular Weight: 303.789 g/mol	logS: -5.16888	SlogP: 4.30837	Reactive groups: 0

Topological Properties
Globularity: 0.0479562	Sterimol/B1: 2.40192	Sterimol/B2: 2.53557	Sterimol/B3: 4.51742
Sterimol/B4: 7.51716	Sterimol/L: 17.1108

Surface and Volume Properties
Accessible surface: 550.882	Positive charged surface: 285.573	Negative charged surface: 265.31	Volume: 294.375
Hydrophobic surface: 478.308	Hydrophilic surface: 72.574

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.