MMsINC Database Search


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MMsINC code: MMs01429112

Type: Neutral
Formula: C₁₆H₁₃NO₇

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2cc(O)ccc2)COC1

InChI:

InChI=1/C16H13NO7/c18-14-3-1-2-10(6-14)16(19)23-8-12-5-13(17(20)21)4-11-7-22-9-24-15(11)12/h1-6,18H,7-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.49 kcal/mol

Physical Properties
Molecular Weight: 331.28 g/mol	logS: -3.98371	SlogP: 3.0567	Reactive groups: 0

Topological Properties
Globularity: 0.00944349	Sterimol/B1: 2.56714	Sterimol/B2: 2.59798	Sterimol/B3: 4.57433
Sterimol/B4: 6.50764	Sterimol/L: 16.0235

Surface and Volume Properties
Accessible surface: 545.452	Positive charged surface: 299.671	Negative charged surface: 245.781	Volume: 281
Hydrophobic surface: 320.768	Hydrophilic surface: 224.684

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.