MMsINC Database Search


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MMsINC code: MMs00515624

Type: Neutral
Formula: C₂₀H₂₀ClNO₄

SMILES:

Clc1cc(C(=O)N2CCCC2C(OCc2ccccc2)=O)c(OC)cc1

InChI:

InChI=1/C20H20ClNO4/c1-25-18-10-9-15(21)12-16(18)19(23)22-11-5-8-17(22)20(24)26-13-14-6-3-2-4-7-14/h2-4,6-7,9-10,12,17H,5,8,11,13H2,1H3/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.339 kcal/mol

Physical Properties
Molecular Weight: 373.836 g/mol	logS: -4.93814	SlogP: 3.963	Reactive groups: 0

Topological Properties
Globularity: 0.0593604	Sterimol/B1: 2.34803	Sterimol/B2: 3.20246	Sterimol/B3: 5.03598
Sterimol/B4: 8.56134	Sterimol/L: 18.3301

Surface and Volume Properties
Accessible surface: 646.792	Positive charged surface: 390.904	Negative charged surface: 255.888	Volume: 344.25
Hydrophobic surface: 590.804	Hydrophilic surface: 55.988

Pharmacophoric Properties
Hydrogen bond donors: 0	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.