MMsINC Database Search


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MMsINC code: MMs00147468

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cc(Cl)ccc1OC(C(=O)Nc1ccc(cc1)C(OCC)=O)C

InChI:

InChI=1/C18H17Cl2NO4/c1-3-24-18(23)12-4-7-14(8-5-12)21-17(22)11(2)25-16-9-6-13(19)10-15(16)20/h4-11H,3H2,1-2H3,(H,21,22)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2474 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.93642	SlogP: 4.5761	Reactive groups: 0

Topological Properties
Globularity: 0.0206216	Sterimol/B1: 3.34565	Sterimol/B2: 3.64693	Sterimol/B3: 3.68643
Sterimol/B4: 5.28917	Sterimol/L: 22.0262

Surface and Volume Properties
Accessible surface: 647.864	Positive charged surface: 320.638	Negative charged surface: 327.226	Volume: 334.125
Hydrophobic surface: 529.984	Hydrophilic surface: 117.88

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.