MMsINC Database Search


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MMsINC code: MMs01445497

Type: Neutral
Formula: C₁₈H₁₈ClNO₄

SMILES:

Clc1ccccc1C(OC(C(=O)NCc1ccc(OC)cc1)C)=O

InChI:

InChI=1/C18H18ClNO4/c1-12(24-18(22)15-5-3-4-6-16(15)19)17(21)20-11-13-7-9-14(23-2)10-8-13/h3-10,12H,11H2,1-2H3,(H,20,21)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7138 kcal/mol

Physical Properties
Molecular Weight: 347.798 g/mol	logS: -4.81896	SlogP: 3.4767	Reactive groups: 0

Topological Properties
Globularity: 0.0463604	Sterimol/B1: 2.39804	Sterimol/B2: 3.1687	Sterimol/B3: 5.1735
Sterimol/B4: 5.66801	Sterimol/L: 20.5399

Surface and Volume Properties
Accessible surface: 628.722	Positive charged surface: 367.756	Negative charged surface: 260.965	Volume: 320.625
Hydrophobic surface: 527.431	Hydrophilic surface: 101.291

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.