MMsINC Database Search


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MMsINC code: MMs01084545

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(C(=O)NCc2ccccc2)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H11ClN2O4/c15-10-6-11(13(18)12(7-10)17(20)21)14(19)16-8-9-4-2-1-3-5-9/h1-7,18H,8H2,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7095 kcal/mol

Physical Properties
Molecular Weight: 306.705 g/mol	logS: -4.46148	SlogP: 3.1502	Reactive groups: 0

Topological Properties
Globularity: 0.0580709	Sterimol/B1: 3.60985	Sterimol/B2: 3.7005	Sterimol/B3: 4.83034
Sterimol/B4: 5.01587	Sterimol/L: 16.0927

Surface and Volume Properties
Accessible surface: 516.79	Positive charged surface: 224.534	Negative charged surface: 292.256	Volume: 258
Hydrophobic surface: 365.515	Hydrophilic surface: 151.275

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.