MMsINC Database Search


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MMsINC code: MMs01602011

Type: Neutral
Formula: C₁₉H₂₀ClNO₄

SMILES:

Clc1cc(ccc1)C(NC(=O)COC(=O)c1ccc(cc1)COC)C

InChI:

InChI=1/C19H20ClNO4/c1-13(16-4-3-5-17(20)10-16)21-18(22)12-25-19(23)15-8-6-14(7-9-15)11-24-2/h3-10,13H,11-12H2,1-2H3,(H,21,22)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1391 kcal/mol

Physical Properties
Molecular Weight: 361.825 g/mol	logS: -4.88478	SlogP: 3.8825	Reactive groups: 0

Topological Properties
Globularity: 0.0330818	Sterimol/B1: 1.96954	Sterimol/B2: 2.75858	Sterimol/B3: 5.5926
Sterimol/B4: 5.96821	Sterimol/L: 21.1626

Surface and Volume Properties
Accessible surface: 663.941	Positive charged surface: 391.395	Negative charged surface: 272.547	Volume: 340
Hydrophobic surface: 549.935	Hydrophilic surface: 114.006

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.