MMsINC Database Search


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MMsINC code: MMs01591344

Type: Neutral
Formula: C₁₈H₁₇Cl₂NO₃

SMILES:

Clc1cc(Cl)ccc1C(NC(=O)C(OC(=O)c1ccccc1)C)C

InChI:

InChI=1/C18H17Cl2NO3/c1-11(15-9-8-14(19)10-16(15)20)21-17(22)12(2)24-18(23)13-6-4-3-5-7-13/h3-12H,1-2H3,(H,21,22)/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9146 kcal/mol

Physical Properties
Molecular Weight: 366.244 g/mol	logS: -5.83008	SlogP: 4.5116	Reactive groups: 0

Topological Properties
Globularity: 0.0754396	Sterimol/B1: 2.74221	Sterimol/B2: 2.93516	Sterimol/B3: 5.37929
Sterimol/B4: 5.9	Sterimol/L: 19.0174

Surface and Volume Properties
Accessible surface: 613.062	Positive charged surface: 273.955	Negative charged surface: 339.107	Volume: 325.625
Hydrophobic surface: 514.136	Hydrophilic surface: 98.926

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.