MMsINC Database Search


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MMsINC code: MMs02573183

Type: Neutral
Formula: C₁₇H₁₄Cl₃NO₄

SMILES:

Clc1ccc(Cl)cc1NC(=O)COC(=O)C(Oc1ccc(Cl)cc1)C

InChI:

InChI=1/C17H14Cl3NO4/c1-10(25-13-5-2-11(18)3-6-13)17(23)24-9-16(22)21-15-8-12(19)4-7-14(15)20/h2-8,10H,9H2,1H3,(H,21,22)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.8842 kcal/mol

Physical Properties
Molecular Weight: 402.661 g/mol	logS: -6.36994	SlogP: 4.596	Reactive groups: 0

Topological Properties
Globularity: 0.0267717	Sterimol/B1: 2.09523	Sterimol/B2: 4.74827	Sterimol/B3: 4.89237
Sterimol/B4: 5.54067	Sterimol/L: 20.2511

Surface and Volume Properties
Accessible surface: 645.306	Positive charged surface: 266.23	Negative charged surface: 379.076	Volume: 333.5
Hydrophobic surface: 546.645	Hydrophilic surface: 98.661

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.