MMsINC Database Search


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MMsINC code: MMs01493978

Type: Neutral
Formula: C₁₆H₁₃NO₈

SMILES:

O1c2c(cc([N+](=O)[O-])cc2COC(=O)c2ccc(O)cc2O)COC1

InChI:

InChI=1/C16H13NO8/c18-12-1-2-13(14(19)5-12)16(20)24-7-10-4-11(17(21)22)3-9-6-23-8-25-15(9)10/h1-5,18-19H,6-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.4905 kcal/mol

Physical Properties
Molecular Weight: 347.279 g/mol	logS: -3.62176	SlogP: 2.7623	Reactive groups: 0

Topological Properties
Globularity: 0.0108308	Sterimol/B1: 2.41996	Sterimol/B2: 2.81823	Sterimol/B3: 4.73734
Sterimol/B4: 6.31165	Sterimol/L: 16.17

Surface and Volume Properties
Accessible surface: 553.06	Positive charged surface: 316.674	Negative charged surface: 236.385	Volume: 289.125
Hydrophobic surface: 292.027	Hydrophilic surface: 261.033

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.