MMsINC Database Search


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MMsINC code: MMs03042842

Type: Neutral
Formula: C₂₀H₂₁ClN₂O₃

SMILES:

Clc1c2[nH]c(-c3ccccc3OC)c(c2c(cc1)C(O)=O)CCCCN

InChI:

InChI=1/C20H21ClN2O3/c1-26-16-8-3-2-6-12(16)18-13(7-4-5-11-22)17-14(20(24)25)9-10-15(21)19(17)23-18/h2-3,6,8-10,23H,4-5,7,11,22H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.6168 kcal/mol

Physical Properties
Molecular Weight: 372.852 g/mol	logS: -4.95396	SlogP: 4.47647	Reactive groups: 0

Topological Properties
Globularity: 0.287818	Sterimol/B1: 2.38694	Sterimol/B2: 3.66589	Sterimol/B3: 7.29389
Sterimol/B4: 9.07897	Sterimol/L: 13.7893

Surface and Volume Properties
Accessible surface: 618.443	Positive charged surface: 395.328	Negative charged surface: 218.886	Volume: 346.625
Hydrophobic surface: 465.743	Hydrophilic surface: 152.7

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.