MMsINC Database Search


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MMsINC code: MMs00980045

Type: Neutral
Formula: C₂₁H₂₁ClN₂O₄

SMILES:

Clc1cc(NC(=O)CCCc2noc(c2)-c2ccc(OCC)cc2)c(O)cc1

InChI:

InChI=1/C21H21ClN2O4/c1-2-27-17-9-6-14(7-10-17)20-13-16(24-28-20)4-3-5-21(26)23-18-12-15(22)8-11-19(18)25/h6-13,25H,2-5H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.8959 kcal/mol

Physical Properties
Molecular Weight: 400.862 g/mol	logS: -5.44441	SlogP: 5.06067	Reactive groups: 0

Topological Properties
Globularity: 0.0399085	Sterimol/B1: 2.14056	Sterimol/B2: 3.82861	Sterimol/B3: 5.6305
Sterimol/B4: 5.85888	Sterimol/L: 22.8956

Surface and Volume Properties
Accessible surface: 714.921	Positive charged surface: 418.428	Negative charged surface: 296.493	Volume: 367.625
Hydrophobic surface: 579.086	Hydrophilic surface: 135.835

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.