MMsINC Database Search


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MMsINC code: MMs00066790

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

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

InChI:

InChI=1/C14H11ClN2O4/c1-21-11-5-3-10(4-6-11)16-14(18)9-2-7-12(15)13(8-9)17(19)20/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0978 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.92977	SlogP: 3.5091	Reactive groups: 0

Topological Properties
Globularity: 0.0154156	Sterimol/B1: 2.52769	Sterimol/B2: 2.90819	Sterimol/B3: 3.68265
Sterimol/B4: 5.30225	Sterimol/L: 17.3037

Surface and Volume Properties
Accessible surface: 507.785	Positive charged surface: 243.608	Negative charged surface: 264.177	Volume: 259.375
Hydrophobic surface: 388.671	Hydrophilic surface: 119.114

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.