MMsINC Database Search


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MMsINC code: MMs00606850

Type: Neutral
Formula: C₁₄H₈ClNO₅

SMILES:

Clc1cc(ccc1OC(=O)c1cc([N+](=O)[O-])ccc1)C=O

InChI:

InChI=1/C14H8ClNO5/c15-12-6-9(8-17)4-5-13(12)21-14(18)10-2-1-3-11(7-10)16(19)20/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1593 kcal/mol

Physical Properties
Molecular Weight: 305.673 g/mol	logS: -5.02957	SlogP: 3.2799	Reactive groups: 1

Topological Properties
Globularity: 0.0644167	Sterimol/B1: 2.49456	Sterimol/B2: 3.90046	Sterimol/B3: 4.50512
Sterimol/B4: 6.34704	Sterimol/L: 16.3687

Surface and Volume Properties
Accessible surface: 500.159	Positive charged surface: 199.784	Negative charged surface: 300.375	Volume: 252.625
Hydrophobic surface: 329.915	Hydrophilic surface: 170.244

Pharmacophoric Properties
Hydrogen bond donors: 0	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.