MMsINC Database Search


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MMsINC code: MMs00110960

Type: Neutral
Formula: C₁₆H₁₃NO₆

SMILES:

Oc1c(cccc1C)C(OCC(=O)c1cc([N+](=O)[O-])ccc1)=O

InChI:

InChI=1/C16H13NO6/c1-10-4-2-7-13(15(10)19)16(20)23-9-14(18)11-5-3-6-12(8-11)17(21)22/h2-8,19H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7556 kcal/mol

Physical Properties
Molecular Weight: 315.281 g/mol	logS: -4.45461	SlogP: 2.64852	Reactive groups: 0

Topological Properties
Globularity: 0.00485364	Sterimol/B1: 2.35097	Sterimol/B2: 2.50557	Sterimol/B3: 3.54492
Sterimol/B4: 5.52037	Sterimol/L: 18.6224

Surface and Volume Properties
Accessible surface: 545.981	Positive charged surface: 272.006	Negative charged surface: 273.974	Volume: 276
Hydrophobic surface: 361.891	Hydrophilic surface: 184.09

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.