MMsINC Database Search


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MMsINC code: MMs01445523

Type: Neutral
Formula: C₁₈H₁₇ClN₂O₅

SMILES:

Clc1cc(C(OCC(=O)Nc2ccccc2C(OCC)=O)=O)c(N)cc1

InChI:

InChI=1/C18H17ClN2O5/c1-2-25-17(23)12-5-3-4-6-15(12)21-16(22)10-26-18(24)13-9-11(19)7-8-14(13)20/h3-9H,2,10,20H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.0625 kcal/mol

Physical Properties
Molecular Weight: 376.796 g/mol	logS: -4.92715	SlogP: 2.8944	Reactive groups: 0

Topological Properties
Globularity: 0.026621	Sterimol/B1: 2.553	Sterimol/B2: 2.9776	Sterimol/B3: 4.17902
Sterimol/B4: 8.63586	Sterimol/L: 18.7537

Surface and Volume Properties
Accessible surface: 643.554	Positive charged surface: 373.956	Negative charged surface: 269.598	Volume: 334.875
Hydrophobic surface: 479.288	Hydrophilic surface: 164.266

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.