MMsINC Database Search


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MMsINC code: MMs02352189

Type: Neutral
Formula: C₁₆H₁₅ClN₂O₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCc1cc(ccc1)C(=O)N(C)C

InChI:

InChI=1/C16H15ClN2O4/c1-18(2)16(20)12-5-3-4-11(8-12)10-23-15-7-6-13(19(21)22)9-14(15)17/h3-9H,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.225 kcal/mol

Physical Properties
Molecular Weight: 334.759 g/mol	logS: -4.76782	SlogP: 3.7954	Reactive groups: 0

Topological Properties
Globularity: 0.0535611	Sterimol/B1: 2.18296	Sterimol/B2: 3.58923	Sterimol/B3: 5.06923
Sterimol/B4: 6.74212	Sterimol/L: 18.1055

Surface and Volume Properties
Accessible surface: 572.022	Positive charged surface: 300.177	Negative charged surface: 271.845	Volume: 294
Hydrophobic surface: 451.566	Hydrophilic surface: 120.456

Pharmacophoric Properties
Hydrogen bond donors: 0	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.