MMsINC Database Search


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MMsINC code: MMs02295405

Type: Neutral
Formula: C₁₈H₁₅Cl₂NO₄

SMILES:

Clc1c(C)c(Cl)cc(C(C=C)C)c1OC(=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C18H15Cl2NO4/c1-4-10(2)14-9-15(19)11(3)16(20)17(14)25-18(22)12-5-7-13(8-6-12)21(23)24/h4-10H,1H2,2-3H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.551 kcal/mol

Physical Properties
Molecular Weight: 380.227 g/mol	logS: -7.5916	SlogP: 5.71872	Reactive groups: 0

Topological Properties
Globularity: 0.117927	Sterimol/B1: 2.232	Sterimol/B2: 3.74061	Sterimol/B3: 4.15946
Sterimol/B4: 8.3001	Sterimol/L: 16.858

Surface and Volume Properties
Accessible surface: 585.24	Positive charged surface: 239.214	Negative charged surface: 346.026	Volume: 326.75
Hydrophobic surface: 431.71	Hydrophilic surface: 153.53

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.