MMsINC Database Search


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MMsINC code: MMs03303859

Type: Neutral
Formula: C₁₉H₁₂ClNO₄

SMILES:

Clc1cc([N+](=O)[O-])ccc1-c1oc(cc1)\C=C\C(=O)c1ccccc1

InChI:

InChI=1/C19H12ClNO4/c20-17-12-14(21(23)24)6-9-16(17)19-11-8-15(25-19)7-10-18(22)13-4-2-1-3-5-13/h1-12H/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8178 kcal/mol

Physical Properties
Molecular Weight: 353.761 g/mol	logS: -7.63478	SlogP: 5.4043	Reactive groups: 1

Topological Properties
Globularity: 0.0226061	Sterimol/B1: 2.90301	Sterimol/B2: 3.37439	Sterimol/B3: 3.64231
Sterimol/B4: 8.08269	Sterimol/L: 18.1584

Surface and Volume Properties
Accessible surface: 599.206	Positive charged surface: 241.711	Negative charged surface: 357.495	Volume: 311.875
Hydrophobic surface: 481.151	Hydrophilic surface: 118.055

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.