MMsINC Database Search


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MMsINC code: MMs01482882

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(cc(C)c1NC(=O)COC(=O)c1cc(O)ccc1)C

InChI:

InChI=1/C17H16ClNO4/c1-10-6-11(2)16(14(18)7-10)19-15(21)9-23-17(22)12-4-3-5-13(20)8-12/h3-8,20H,9H2,1-2H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3836 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.76977	SlogP: 3.45794	Reactive groups: 0

Topological Properties
Globularity: 0.0606339	Sterimol/B1: 3.00975	Sterimol/B2: 4.24928	Sterimol/B3: 5.09428
Sterimol/B4: 5.50054	Sterimol/L: 18.4498

Surface and Volume Properties
Accessible surface: 592.309	Positive charged surface: 318.802	Negative charged surface: 273.508	Volume: 304
Hydrophobic surface: 464.017	Hydrophilic surface: 128.292

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.