MMsINC Database Search


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MMsINC code: MMs00964232

Type: Neutral
Formula: C₂₀H₂₂ClNO₃

SMILES:

Clc1ccc(cc1)C1CC(=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)10-14(11-17(18)23)13-5-7-15(21)8-6-13/h5-8,14,22H,3-4,9-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0184 kcal/mol

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

Topological Properties
Globularity: 0.0348885	Sterimol/B1: 2.88964	Sterimol/B2: 3.6964	Sterimol/B3: 3.77327
Sterimol/B4: 8.12545	Sterimol/L: 20.4602

Surface and Volume Properties
Accessible surface: 638.835	Positive charged surface: 384.83	Negative charged surface: 254.004	Volume: 343.75
Hydrophobic surface: 514.636	Hydrophilic surface: 124.199

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.