MMsINC Database Search


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MMsINC code: MMs01086349

Type: Neutral
Formula: C₁₄H₁₁ClN₂O₄

SMILES:

Clc1cc(C(=O)Nc2ccccc2C)c(O)c([N+](=O)[O-])c1

InChI:

InChI=1/C14H11ClN2O4/c1-8-4-2-3-5-11(8)16-14(19)10-6-9(15)7-12(13(10)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)=94.7651 kcal/mol

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

Topological Properties
Globularity: 0.0226059	Sterimol/B1: 2.18649	Sterimol/B2: 3.37843	Sterimol/B3: 3.47853
Sterimol/B4: 6.60247	Sterimol/L: 15.2754

Surface and Volume Properties
Accessible surface: 500.288	Positive charged surface: 216.235	Negative charged surface: 284.053	Volume: 257.25
Hydrophobic surface: 368.376	Hydrophilic surface: 131.912

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.