MMsINC Database Search


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MMsINC code: MMs01245708

Type: Neutral
Formula: C₁₇H₁₆ClNO₃

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1ccc(cc1)C)C)=O

InChI:

InChI=1/C17H16ClNO3/c1-11-3-9-15(10-4-11)19-16(20)12(2)22-17(21)13-5-7-14(18)8-6-13/h3-10,12H,1-2H3,(H,19,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7312 kcal/mol

Physical Properties
Molecular Weight: 317.772 g/mol	logS: -5.29846	SlogP: 3.83242	Reactive groups: 0

Topological Properties
Globularity: 0.0311696	Sterimol/B1: 3.00955	Sterimol/B2: 3.04323	Sterimol/B3: 3.44394
Sterimol/B4: 6.46306	Sterimol/L: 18.5157

Surface and Volume Properties
Accessible surface: 581.069	Positive charged surface: 294.692	Negative charged surface: 286.377	Volume: 296.125
Hydrophobic surface: 493.267	Hydrophilic surface: 87.802

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.