MMsINC Database Search


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MMsINC code: MMs02569246

Type: Neutral
Formula: C₁₆H₁₁NO₅

SMILES:

O1c2c(cc(cc2)C)C(=O)C(O)=C1c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H11NO5/c1-9-5-6-13-12(7-9)14(18)15(19)16(22-13)10-3-2-4-11(8-10)17(20)21/h2-8,19H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1659 kcal/mol

Physical Properties
Molecular Weight: 297.266 g/mol	logS: -5.48672	SlogP: 3.40512	Reactive groups: 1

Topological Properties
Globularity: 0.0426485	Sterimol/B1: 3.29908	Sterimol/B2: 3.32162	Sterimol/B3: 4.33845
Sterimol/B4: 4.38392	Sterimol/L: 16.126

Surface and Volume Properties
Accessible surface: 506.067	Positive charged surface: 248.998	Negative charged surface: 257.069	Volume: 259.375
Hydrophobic surface: 344.29	Hydrophilic surface: 161.777

Pharmacophoric Properties
Hydrogen bond donors: 1	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.