MMsINC Database Search


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MMsINC code: MMs02352186

Type: Neutral
Formula: C₁₅H₁₂ClNO₅

SMILES:

Clc1cc([N+](=O)[O-])ccc1OCc1cc(ccc1)C(OC)=O

InChI:

InChI=1/C15H12ClNO5/c1-21-15(18)11-4-2-3-10(7-11)9-22-14-6-5-12(17(19)20)8-13(14)16/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4282 kcal/mol

Physical Properties
Molecular Weight: 321.716 g/mol	logS: -5.10941	SlogP: 3.8802	Reactive groups: 0

Topological Properties
Globularity: 0.0586896	Sterimol/B1: 2.30829	Sterimol/B2: 3.49094	Sterimol/B3: 5.03272
Sterimol/B4: 6.69415	Sterimol/L: 18.0248

Surface and Volume Properties
Accessible surface: 558.665	Positive charged surface: 272.269	Negative charged surface: 286.396	Volume: 276.125
Hydrophobic surface: 431.123	Hydrophilic surface: 127.542

Pharmacophoric Properties
Hydrogen bond donors: 0	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.