MMsINC Database Search


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MMsINC code: MMs01511511

Type: Neutral
Formula: C₁₅H₁₂ClNO₄

SMILES:

Clc1ccc(cc1[N+](=O)[O-])C(Oc1cc(C)c(cc1)C)=O

InChI:

InChI=1/C15H12ClNO4/c1-9-3-5-12(7-10(9)2)21-15(18)11-4-6-13(16)14(8-11)17(19)20/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8571 kcal/mol

Physical Properties
Molecular Weight: 305.717 g/mol	logS: -5.9713	SlogP: 4.08424	Reactive groups: 0

Topological Properties
Globularity: 0.060348	Sterimol/B1: 3.00082	Sterimol/B2: 3.10747	Sterimol/B3: 3.81372
Sterimol/B4: 4.7272	Sterimol/L: 16.2388

Surface and Volume Properties
Accessible surface: 514.263	Positive charged surface: 229.833	Negative charged surface: 284.43	Volume: 264.75
Hydrophobic surface: 411.555	Hydrophilic surface: 102.708

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.