MMsINC Database Search


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MMsINC code: MMs03455210

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(\C=N\NC(=O)c2ccc(O)cc2O)c(O)cc1

InChI:

InChI=1/C14H11ClN2O4/c15-9-1-4-12(19)8(5-9)7-16-17-14(21)11-3-2-10(18)6-13(11)20/h1-7,18-20H,(H,17,21)/b16-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4127 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -3.18659	SlogP: 2.2207	Reactive groups: 0

Topological Properties
Globularity: 0.0038362	Sterimol/B1: 2.097	Sterimol/B2: 2.27114	Sterimol/B3: 2.75932
Sterimol/B4: 5.79812	Sterimol/L: 17.458

Surface and Volume Properties
Accessible surface: 522.381	Positive charged surface: 277.994	Negative charged surface: 244.387	Volume: 261.75
Hydrophobic surface: 331.445	Hydrophilic surface: 190.936

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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.