MMsINC Database Search


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MMsINC code: MMs01447280

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCC(=O)c1ccccc1

InChI:

InChI=1/C14H10ClNO4/c15-12-8-11(16(18)19)6-7-14(12)20-9-13(17)10-4-2-1-3-5-10/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.8791 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -5.05903	SlogP: 3.5099	Reactive groups: 0

Topological Properties
Globularity: 0.0033631	Sterimol/B1: 2.37202	Sterimol/B2: 2.37807	Sterimol/B3: 3.28415
Sterimol/B4: 6.21952	Sterimol/L: 16.4678

Surface and Volume Properties
Accessible surface: 499.813	Positive charged surface: 194.371	Negative charged surface: 305.442	Volume: 248.625
Hydrophobic surface: 378.94	Hydrophilic surface: 120.873

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.