MMsINC Database Search


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MMsINC code: MMs02577322

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₄

SMILES:

Clc1cccc(NC(=O)C(OC(=O)COc2ccc(Cl)cc2)C)c1C

InChI:

InChI=1/C18H17Cl2NO4/c1-11-15(20)4-3-5-16(11)21-18(23)12(2)25-17(22)10-24-14-8-6-13(19)7-9-14/h3-9,12H,10H2,1-2H3,(H,21,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2786 kcal/mol

Physical Properties
Molecular Weight: 382.243 g/mol	logS: -5.79612	SlogP: 4.25102	Reactive groups: 1

Topological Properties
Globularity: 0.0221502	Sterimol/B1: 2.70964	Sterimol/B2: 3.18281	Sterimol/B3: 3.3054
Sterimol/B4: 6.76921	Sterimol/L: 21.6044

Surface and Volume Properties
Accessible surface: 642.755	Positive charged surface: 302.062	Negative charged surface: 340.693	Volume: 333.875
Hydrophobic surface: 546.19	Hydrophilic surface: 96.565

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.