MMsINC Database Search


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MMsINC code: MMs00647196

Type: Neutral
Formula: C₁₉H₁₂ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])c(cc1)C(Oc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C19H12ClNO4/c20-14-10-11-16(17(12-14)21(23)24)19(22)25-18-9-5-4-8-15(18)13-6-2-1-3-7-13/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.26 kcal/mol

Physical Properties
Molecular Weight: 353.761 g/mol	logS: -7.44984	SlogP: 5.1344	Reactive groups: 0

Topological Properties
Globularity: 0.111213	Sterimol/B1: 2.53532	Sterimol/B2: 3.38097	Sterimol/B3: 3.78899
Sterimol/B4: 9.37161	Sterimol/L: 14.8188

Surface and Volume Properties
Accessible surface: 549.361	Positive charged surface: 227.253	Negative charged surface: 319.262	Volume: 310.25
Hydrophobic surface: 466.781	Hydrophilic surface: 82.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.