MMsINC Database Search


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MMsINC code: MMs00866297

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=O)c2c([nH]c(C(OCC(C)C)=O)c2C)C1

InChI:

InChI=1/C20H22ClNO3/c1-11(2)10-25-20(24)19-12(3)18-16(22-19)8-14(9-17(18)23)13-4-6-15(21)7-5-13/h4-7,11,14,22H,8-10H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0547 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.21581	SlogP: 4.70199	Reactive groups: 0

Topological Properties
Globularity: 0.044572	Sterimol/B1: 2.1275	Sterimol/B2: 3.36524	Sterimol/B3: 3.99695
Sterimol/B4: 8.58223	Sterimol/L: 19.2638

Surface and Volume Properties
Accessible surface: 631.854	Positive charged surface: 370.069	Negative charged surface: 261.784	Volume: 343.5
Hydrophobic surface: 495.236	Hydrophilic surface: 136.618

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.