MMsINC Database Search


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MMsINC code: MMs01590999

Type: Neutral
Formula: C₁₅H₁₀ClNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])\C=C\C(=O)c1ccc(O)cc1

InChI:

InChI=1/C15H10ClNO4/c16-13-7-1-10(9-14(13)17(20)21)2-8-15(19)11-3-5-12(18)6-4-11/h1-9,18H/b8-2+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.8055 kcal/mol

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

Topological Properties
Globularity: 0.00127606	Sterimol/B1: 2.14446	Sterimol/B2: 2.17942	Sterimol/B3: 2.85073
Sterimol/B4: 5.83924	Sterimol/L: 16.9977

Surface and Volume Properties
Accessible surface: 511.133	Positive charged surface: 197.759	Negative charged surface: 313.374	Volume: 259.625
Hydrophobic surface: 351.762	Hydrophilic surface: 159.371

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.