MMsINC Database Search


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MMsINC code: MMs02544236

Type: Neutral
Formula: C₁₄H₁₁NO₅

SMILES:

O(Cc1cc(ccc1)C(O)=O)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H11NO5/c16-14(17)11-3-1-2-10(8-11)9-20-13-6-4-12(5-7-13)15(18)19/h1-8H,9H2,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3269 kcal/mol

Physical Properties
Molecular Weight: 273.244 g/mol	logS: -3.96279	SlogP: 3.1384	Reactive groups: 0

Topological Properties
Globularity: 0.0664941	Sterimol/B1: 2.43033	Sterimol/B2: 3.45928	Sterimol/B3: 3.92518
Sterimol/B4: 6.32596	Sterimol/L: 16.4376

Surface and Volume Properties
Accessible surface: 491.151	Positive charged surface: 230.389	Negative charged surface: 260.761	Volume: 241.75
Hydrophobic surface: 304.704	Hydrophilic surface: 186.447

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs02544237
OAKWOOD-ZINC02521417