MMsINC Database Search


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MMsINC code: MMs00759243

Type: Neutral
Formula: C₁₅H₁₃ClN₂O₄

SMILES:

Clc1cc(C(=O)Nc2ccc(cc2C)C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C15H13ClN2O4/c1-8-3-4-12(9(2)5-8)17-15(20)11-6-10(16)7-13(14(11)19)18(21)22/h3-7,19H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3316 kcal/mol

Physical Properties
Molecular Weight: 320.732 g/mol	logS: -5.15183	SlogP: 3.82294	Reactive groups: 0

Topological Properties
Globularity: 0.0202818	Sterimol/B1: 2.65957	Sterimol/B2: 2.94546	Sterimol/B3: 3.44695
Sterimol/B4: 6.38554	Sterimol/L: 16.3369

Surface and Volume Properties
Accessible surface: 537.112	Positive charged surface: 243.811	Negative charged surface: 293.301	Volume: 275.75
Hydrophobic surface: 399.419	Hydrophilic surface: 137.693

Pharmacophoric Properties
Hydrogen bond donors: 2	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.