MMsINC Database Search


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MMsINC code: MMs01420639

Type: Neutral
Formula: C₂₀H₂₀ClNO₃

SMILES:

Clc1ccc(cc1)CC(OCC(=O)NC1CCCc2c1cccc2)=O

InChI:

InChI=1/C20H20ClNO3/c21-16-10-8-14(9-11-16)12-20(24)25-13-19(23)22-18-7-3-5-15-4-1-2-6-17(15)18/h1-2,4,6,8-11,18H,3,5,7,12-13H2,(H,22,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6757 kcal/mol

Physical Properties
Molecular Weight: 357.837 g/mol	logS: -5.4037	SlogP: 3.71494	Reactive groups: 1

Topological Properties
Globularity: 0.0302358	Sterimol/B1: 2.49514	Sterimol/B2: 3.60764	Sterimol/B3: 3.61154
Sterimol/B4: 7.50144	Sterimol/L: 19.7862

Surface and Volume Properties
Accessible surface: 635.193	Positive charged surface: 363.192	Negative charged surface: 272.001	Volume: 337.125
Hydrophobic surface: 561.444	Hydrophilic surface: 73.749

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.