MMsINC Database Search


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MMsINC code: MMs01399795

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O₄

SMILES:

Clc1cc(NC(OCN2C(=O)c3c(cccc3)C2=O)=O)ccc1Cl

InChI:

InChI=1/C16H10Cl2N2O4/c17-12-6-5-9(7-13(12)18)19-16(23)24-8-20-14(21)10-3-1-2-4-11(10)15(20)22/h1-7H,8H2,(H,19,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6945 kcal/mol

Physical Properties
Molecular Weight: 365.172 g/mol	logS: -5.18206	SlogP: 3.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0909827	Sterimol/B1: 3.34539	Sterimol/B2: 3.88684	Sterimol/B3: 4.24171
Sterimol/B4: 6.64838	Sterimol/L: 15.9562

Surface and Volume Properties
Accessible surface: 562.811	Positive charged surface: 255.607	Negative charged surface: 307.204	Volume: 293.375
Hydrophobic surface: 434.586	Hydrophilic surface: 128.225

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.