MMsINC Database Search


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MMsINC code: MMs01288093

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1ccc(OCCNC(=O)c2ccc([N+](=O)[O-])cc2)cc1

InChI:

InChI=1/C15H13ClN2O4/c16-12-3-7-14(8-4-12)22-10-9-17-15(19)11-1-5-13(6-2-11)18(20)21/h1-8H,9-10H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4524 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -4.90025	SlogP: 3.057	Reactive groups: 0

Topological Properties
Globularity: 0.0403631	Sterimol/B1: 3.12936	Sterimol/B2: 3.57824	Sterimol/B3: 3.64348
Sterimol/B4: 6.11251	Sterimol/L: 18.2039

Surface and Volume Properties
Accessible surface: 553.029	Positive charged surface: 248.622	Negative charged surface: 304.407	Volume: 279.75
Hydrophobic surface: 427.417	Hydrophilic surface: 125.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.