MMsINC Database Search


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MMsINC code: MMs00781535

Type: Neutral
Formula: C₁₄H₁₀ClNO₄

SMILES:

Clc1cc(ccc1OCc1ccc([N+](=O)[O-])cc1)C=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8534 kcal/mol

Physical Properties
Molecular Weight: 291.69 g/mol	logS: -4.73379	SlogP: 3.9061	Reactive groups: 1

Topological Properties
Globularity: 0.0596731	Sterimol/B1: 2.42038	Sterimol/B2: 3.22981	Sterimol/B3: 4.81651
Sterimol/B4: 5.37469	Sterimol/L: 16.7953

Surface and Volume Properties
Accessible surface: 502.005	Positive charged surface: 214.209	Negative charged surface: 287.797	Volume: 247.625
Hydrophobic surface: 352.51	Hydrophilic surface: 149.495

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.