MMsINC Database Search


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MMsINC code: MMs01483584

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccc(cc1)C(OC(C(=O)Nc1cc(ccc1)C(=O)C)C)=O

InChI:

InChI=1/C18H16ClNO4/c1-11(21)14-4-3-5-16(10-14)20-17(22)12(2)24-18(23)13-6-8-15(19)9-7-13/h3-10,12H,1-2H3,(H,20,22)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1408 kcal/mol

Physical Properties
Molecular Weight: 345.782 g/mol	logS: -5.13681	SlogP: 3.7266	Reactive groups: 0

Topological Properties
Globularity: 0.0333758	Sterimol/B1: 2.20958	Sterimol/B2: 2.62337	Sterimol/B3: 3.87434
Sterimol/B4: 8.06452	Sterimol/L: 17.506

Surface and Volume Properties
Accessible surface: 601.274	Positive charged surface: 294.252	Negative charged surface: 307.022	Volume: 314
Hydrophobic surface: 471.125	Hydrophilic surface: 130.149

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.