MMsINC Database Search


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MMsINC code: MMs00784460

Type: Neutral
Formula: C₁₅H₁₀ClNO₄

SMILES:

Clc1ccc(cc1)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1O

InChI:

InChI=1/C15H10ClNO4/c16-12-4-1-10(2-5-12)14(18)7-3-11-9-13(17(20)21)6-8-15(11)19/h1-9,19H/b7-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.0376 kcal/mol

Physical Properties
Molecular Weight: 303.701 g/mol	logS: -5.12608	SlogP: 3.8499	Reactive groups: 1

Topological Properties
Globularity: 0.00152181	Sterimol/B1: 2.15969	Sterimol/B2: 2.17082	Sterimol/B3: 3.42444
Sterimol/B4: 6.42962	Sterimol/L: 15.694

Surface and Volume Properties
Accessible surface: 514.825	Positive charged surface: 187.605	Negative charged surface: 327.22	Volume: 259
Hydrophobic surface: 352.917	Hydrophilic surface: 161.908

Pharmacophoric Properties
Hydrogen bond donors: 1	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.