MMsINC Database Search


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MMsINC code: MMs01236148

Type: Neutral
Formula: C₂₀H₁₇ClN₂O₅

SMILES:

Clc1cc(C)c(NC(=O)COC(=O)C(N2C(=O)c3c(cccc3)C2=O)C)cc1

InChI:

InChI=1/C20H17ClN2O5/c1-11-9-13(21)7-8-16(11)22-17(24)10-28-20(27)12(2)23-18(25)14-5-3-4-6-15(14)19(23)26/h3-9,12H,10H2,1-2H3,(H,22,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.073 kcal/mol

Physical Properties
Molecular Weight: 400.818 g/mol	logS: -5.5613	SlogP: 2.81482	Reactive groups: 0

Topological Properties
Globularity: 0.0327149	Sterimol/B1: 1.969	Sterimol/B2: 3.5082	Sterimol/B3: 3.87617
Sterimol/B4: 6.75568	Sterimol/L: 21.3547

Surface and Volume Properties
Accessible surface: 659.335	Positive charged surface: 338.341	Negative charged surface: 320.994	Volume: 352
Hydrophobic surface: 510.197	Hydrophilic surface: 149.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.