MMsINC Database Search


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MMsINC code: MMs00648234

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₄

SMILES:

Clc1cc2c(ncc(C(OCC)=O)c2Nc2cc3OCCOc3cc2)cc1

InChI:

InChI=1/C20H17ClN2O4/c1-2-25-20(24)15-11-22-16-5-3-12(21)9-14(16)19(15)23-13-4-6-17-18(10-13)27-8-7-26-17/h3-6,9-11H,2,7-8H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.303 kcal/mol

Physical Properties
Molecular Weight: 384.819 g/mol	logS: -5.28657	SlogP: 4.5797	Reactive groups: 0

Topological Properties
Globularity: 0.0974045	Sterimol/B1: 2.55193	Sterimol/B2: 3.93323	Sterimol/B3: 3.96809
Sterimol/B4: 12.2351	Sterimol/L: 14.4601

Surface and Volume Properties
Accessible surface: 626.578	Positive charged surface: 406.998	Negative charged surface: 216.613	Volume: 344.25
Hydrophobic surface: 525.759	Hydrophilic surface: 100.819

Pharmacophoric Properties
Hydrogen bond donors: 1	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.