MMsINC Database Search


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MMsINC code: MMs02496984

Type: Neutral
Formula: C₂₃H₂₀ClNO₄

SMILES:

Clc1cc2-c3nc(C)c(cc3C(Oc2cc1)OCc1ccccc1)C(OCC)=O

InChI:

InChI=1/C23H20ClNO4/c1-3-27-22(26)17-12-19-21(25-14(17)2)18-11-16(24)9-10-20(18)29-23(19)28-13-15-7-5-4-6-8-15/h4-12,23H,3,13H2,1-2H3/t23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.805 kcal/mol

Physical Properties
Molecular Weight: 409.869 g/mol	logS: -6.24259	SlogP: 5.85682	Reactive groups: 0

Topological Properties
Globularity: 0.11195	Sterimol/B1: 2.97639	Sterimol/B2: 3.93344	Sterimol/B3: 5.00917
Sterimol/B4: 10.593	Sterimol/L: 15.6904

Surface and Volume Properties
Accessible surface: 688.288	Positive charged surface: 393.64	Negative charged surface: 289.978	Volume: 381.625
Hydrophobic surface: 607.239	Hydrophilic surface: 81.049

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.