MMsINC Database Search


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MMsINC code: MMs00113313

Type: Neutral
Formula: C₁₄H₁₂Cl₂N₂O₂

SMILES:

Clc1cc(Cl)ccc1OCC(=O)Nc1nccc(c1)C

InChI:

InChI=1/C14H12Cl2N2O2/c1-9-4-5-17-13(6-9)18-14(19)8-20-12-3-2-10(15)7-11(12)16/h2-7H,8H2,1H3,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2316 kcal/mol

Physical Properties
Molecular Weight: 311.168 g/mol	logS: -4.42731	SlogP: 3.71432	Reactive groups: 0

Topological Properties
Globularity: 0.00544607	Sterimol/B1: 2.52886	Sterimol/B2: 2.57946	Sterimol/B3: 2.82216
Sterimol/B4: 6.13053	Sterimol/L: 18.3152

Surface and Volume Properties
Accessible surface: 539.114	Positive charged surface: 273.136	Negative charged surface: 265.978	Volume: 267.875
Hydrophobic surface: 472.552	Hydrophilic surface: 66.562

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.