MMsINC Database Search


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MMsINC code: MMs00776166

Type: Neutral
Formula: C₂₀H₂₄ClNO₃

SMILES:

Clc1ccc(cc1)C(=O)NCC(O)COc1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C20H24ClNO3/c1-20(2,3)15-6-10-18(11-7-15)25-13-17(23)12-22-19(24)14-4-8-16(21)9-5-14/h4-11,17,23H,12-13H2,1-3H3,(H,22,24)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.73 kcal/mol

Physical Properties
Molecular Weight: 361.869 g/mol	logS: -5.92706	SlogP: 3.8072	Reactive groups: 0

Topological Properties
Globularity: 0.0200862	Sterimol/B1: 2.41466	Sterimol/B2: 3.8338	Sterimol/B3: 4.40287
Sterimol/B4: 4.8245	Sterimol/L: 22.1132

Surface and Volume Properties
Accessible surface: 662.949	Positive charged surface: 371.732	Negative charged surface: 291.216	Volume: 353.625
Hydrophobic surface: 520.324	Hydrophilic surface: 142.625

Pharmacophoric Properties
Hydrogen bond donors: 2	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.