MMsINC Database Search


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MMsINC code: MMs03790079

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc2C=C(COc2cc1)C(=O)N1CC(OCC1)COc1ccc(nc1)C

InChI:

InChI=1/C21H21ClN2O4/c1-14-2-4-18(10-23-14)27-13-19-11-24(6-7-26-19)21(25)16-8-15-9-17(22)3-5-20(15)28-12-16/h2-5,8-10,19H,6-7,11-13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.332 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -4.06539	SlogP: 3.12562	Reactive groups: 0

Topological Properties
Globularity: 0.0794616	Sterimol/B1: 3.53867	Sterimol/B2: 3.95353	Sterimol/B3: 4.25792
Sterimol/B4: 9.11616	Sterimol/L: 17.1338

Surface and Volume Properties
Accessible surface: 678.039	Positive charged surface: 420.815	Negative charged surface: 257.224	Volume: 364.5
Hydrophobic surface: 597.452	Hydrophilic surface: 80.587

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.