MMsINC Database Search


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MMsINC code: MMs02571391

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)CCN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-12-10-13(21)6-7-16(12)22-17(24)11-28-18(25)8-9-23-19(26)14-4-2-3-5-15(14)20(23)27/h2-7,10H,8-9,11H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.1309 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.11601	SlogP: 2.81642	Reactive groups: 1

Topological Properties
Globularity: 0.029701	Sterimol/B1: 2.28277	Sterimol/B2: 3.70632	Sterimol/B3: 4.46607
Sterimol/B4: 6.86572	Sterimol/L: 21.4931

Surface and Volume Properties
Accessible surface: 668.084	Positive charged surface: 351.825	Negative charged surface: 316.259	Volume: 352.375
Hydrophobic surface: 515.581	Hydrophilic surface: 152.503

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.