MMsINC Database Search


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MMsINC code: MMs02233364

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cccc(NC(=O)c2cccc([N+](=O)[O-])c2O)c1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.172 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.67791	SlogP: 3.51452	Reactive groups: 0

Topological Properties
Globularity: 0.0222496	Sterimol/B1: 2.31028	Sterimol/B2: 2.37991	Sterimol/B3: 3.0608
Sterimol/B4: 6.63612	Sterimol/L: 15.8351

Surface and Volume Properties
Accessible surface: 493.849	Positive charged surface: 215.085	Negative charged surface: 278.764	Volume: 257.25
Hydrophobic surface: 358.747	Hydrophilic surface: 135.102

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.