MMsINC Database Search


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MMsINC code: MMs01585593

Type: Neutral
Formula: C₁₇H₁₆ClNO₄

SMILES:

Clc1cc(O)c(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H16ClNO4/c1-11(16(21)19-10-12-5-3-2-4-6-12)23-17(22)14-8-7-13(18)9-15(14)20/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4676 kcal/mol

Physical Properties
Molecular Weight: 333.771 g/mol	logS: -4.40663	SlogP: 3.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0565317	Sterimol/B1: 2.21528	Sterimol/B2: 3.16364	Sterimol/B3: 5.23034
Sterimol/B4: 5.74226	Sterimol/L: 19.6187

Surface and Volume Properties
Accessible surface: 595.926	Positive charged surface: 313.589	Negative charged surface: 282.337	Volume: 303.875
Hydrophobic surface: 460.329	Hydrophilic surface: 135.597

Pharmacophoric Properties
Hydrogen bond donors: 2	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.