MMsINC Database Search


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MMsINC code: MMs00964660

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccccc1C1CC(=O)c2c([nH]c(C(OCCCC)=O)c2C)C1

InChI:

InChI=1/C20H22ClNO3/c1-3-4-9-25-20(24)19-12(2)18-16(22-19)10-13(11-17(18)23)14-7-5-6-8-15(14)21/h5-8,13,22H,3-4,9-11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.5962 kcal/mol

Physical Properties
Molecular Weight: 359.853 g/mol	logS: -4.52926	SlogP: 4.84609	Reactive groups: 0

Topological Properties
Globularity: 0.0380824	Sterimol/B1: 2.06209	Sterimol/B2: 3.74108	Sterimol/B3: 4.89234
Sterimol/B4: 8.07543	Sterimol/L: 19.3602

Surface and Volume Properties
Accessible surface: 637.565	Positive charged surface: 382.956	Negative charged surface: 254.61	Volume: 341.875
Hydrophobic surface: 511.573	Hydrophilic surface: 125.992

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.