MMsINC Database Search


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MMsINC code: MMs01521763

Type: Neutral
Formula: C₁₆H₁₂ClNO₅

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(Oc1ccc(cc1)C(=O)CC)=O

InChI:

InChI=1/C16H12ClNO5/c1-2-15(19)10-3-6-12(7-4-10)23-16(20)13-9-11(18(21)22)5-8-14(13)17/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9035 kcal/mol

Physical Properties
Molecular Weight: 333.727 g/mol	logS: -5.5375	SlogP: 4.0601	Reactive groups: 0

Topological Properties
Globularity: 0.0378653	Sterimol/B1: 2.8482	Sterimol/B2: 3.82022	Sterimol/B3: 4.772
Sterimol/B4: 5.21501	Sterimol/L: 17.9744

Surface and Volume Properties
Accessible surface: 556.121	Positive charged surface: 252.728	Negative charged surface: 303.393	Volume: 284.625
Hydrophobic surface: 398.281	Hydrophilic surface: 157.84

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.