MMsINC Database Search


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MMsINC code: MMs02196719

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O₄

SMILES:

Clc1cc(NC(OCCN2C(=O)c3c(cccc3)C2=O)=O)ccc1Cl

InChI:

InChI=1/C17H12Cl2N2O4/c18-13-6-5-10(9-14(13)19)20-17(24)25-8-7-21-15(22)11-3-1-2-4-12(11)16(21)23/h1-6,9H,7-8H2,(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0545 kcal/mol

Physical Properties
Molecular Weight: 379.199 g/mol	logS: -5.47656	SlogP: 3.8381	Reactive groups: 0

Topological Properties
Globularity: 0.0932075	Sterimol/B1: 3.02033	Sterimol/B2: 3.18764	Sterimol/B3: 5.06833
Sterimol/B4: 6.72659	Sterimol/L: 17.4809

Surface and Volume Properties
Accessible surface: 599.654	Positive charged surface: 283.042	Negative charged surface: 316.611	Volume: 315.125
Hydrophobic surface: 480.631	Hydrophilic surface: 119.023

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.