MMsINC Database Search


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MMsINC code: MMs01480375

Type: Neutral
Formula: C₁₈H₁₆ClNO₄

SMILES:

Clc1ccccc1C(OC(C(=O)Nc1ccc(cc1)C(=O)C)C)=O

InChI:

InChI=1/C18H16ClNO4/c1-11(21)13-7-9-14(10-8-13)20-17(22)12(2)24-18(23)15-5-3-4-6-16(15)19/h3-10,12H,1-2H3,(H,20,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1299 kcal/mol

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

Topological Properties
Globularity: 0.0379624	Sterimol/B1: 2.25203	Sterimol/B2: 2.25616	Sterimol/B3: 4.83298
Sterimol/B4: 7.05683	Sterimol/L: 18.4641

Surface and Volume Properties
Accessible surface: 601.496	Positive charged surface: 309.113	Negative charged surface: 292.382	Volume: 314.5
Hydrophobic surface: 480.462	Hydrophilic surface: 121.034

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.