MMsINC Database Search


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MMsINC code: MMs01524206

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(OC(C(=O)Nc2cc(ccc2)C(=O)C)C)cc1

InChI:

InChI=1/C17H16ClNO3/c1-11(20)13-4-3-5-15(10-13)19-17(21)12(2)22-16-8-6-14(18)7-9-16/h3-10,12H,1-2H3,(H,19,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.178 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -4.80546	SlogP: 3.9486	Reactive groups: 0

Topological Properties
Globularity: 0.0282568	Sterimol/B1: 2.51318	Sterimol/B2: 2.68713	Sterimol/B3: 4.07191
Sterimol/B4: 6.53549	Sterimol/L: 17.9454

Surface and Volume Properties
Accessible surface: 566.891	Positive charged surface: 281.574	Negative charged surface: 285.317	Volume: 295.125
Hydrophobic surface: 461.182	Hydrophilic surface: 105.709

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.