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MMsINC code: MMs03409579

Type: Neutral
Formula: C₇H₉NO₆

SMILES:

OC1=CC(O)(CC(NO)C1=O)C(O)=O

InChI:

InChI=1/C7H9NO6/c9-4-2-7(13,6(11)12)1-3(8-14)5(4)10/h2-3,8-9,13-14H,1H2,(H,11,12)/t3-,7-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2167 kcal/mol

Physical Properties
Molecular Weight: 203.15 g/mol	logS: 0.25955	SlogP: -1.4358	Reactive groups: 1

Topological Properties
Globularity: 0.144465	Sterimol/B1: 2.55158	Sterimol/B2: 3.00374	Sterimol/B3: 3.76002
Sterimol/B4: 5.95217	Sterimol/L: 11.3632

Surface and Volume Properties
Accessible surface: 360.523	Positive charged surface: 216.32	Negative charged surface: 144.203	Volume: 160.125
Hydrophobic surface: 68.3234	Hydrophilic surface: 292.1996

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03409581
PUBCHEM-ZINC05838883