MMsINC Database Search


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MMsINC code: MMs00497829

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₃

SMILES:

Clc1ccc([N+](=O)[O-])cc1C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C14H11ClN2O3/c1-9-2-4-10(5-3-9)16-14(18)12-8-11(17(19)20)6-7-13(12)15/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7803 kcal/mol

Physical Properties
Molecular Weight: 290.706 g/mol	logS: -5.35331	SlogP: 3.80892	Reactive groups: 0

Topological Properties
Globularity: 0.0173578	Sterimol/B1: 2.5525	Sterimol/B2: 2.78724	Sterimol/B3: 4.86015
Sterimol/B4: 5.28686	Sterimol/L: 15.5095

Surface and Volume Properties
Accessible surface: 495.699	Positive charged surface: 212.567	Negative charged surface: 283.133	Volume: 250.125
Hydrophobic surface: 385.185	Hydrophilic surface: 110.514

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