MMsINC Database Search


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MMsINC code: MMs00107415

Type: Neutral
Formula: C₁₃H₈ClNO₄

SMILES:

Clc1ccc(cc1)C(Oc1ccc([N+](=O)[O-])cc1)=O

InChI:

InChI=1/C13H8ClNO4/c14-10-3-1-9(2-4-10)13(16)19-12-7-5-11(6-8-12)15(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.145 kcal/mol

Physical Properties
Molecular Weight: 277.663 g/mol	logS: -5.02346	SlogP: 3.4674	Reactive groups: 0

Topological Properties
Globularity: 0.0523578	Sterimol/B1: 2.16217	Sterimol/B2: 2.32099	Sterimol/B3: 3.90661
Sterimol/B4: 4.54151	Sterimol/L: 16.727

Surface and Volume Properties
Accessible surface: 476.643	Positive charged surface: 178.914	Negative charged surface: 297.729	Volume: 231.75
Hydrophobic surface: 364.863	Hydrophilic surface: 111.78

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.