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MMsINC code: MMs03079180

Type: Neutral
Formula: C₉H₇NO₄

SMILES:

OC1=CC2=CC(N=C2CC1=O)C(O)=O

InChI:

InChI=1/C9H7NO4/c11-7-2-4-1-6(9(13)14)10-5(4)3-8(7)12/h1-2,6,11H,3H2,(H,13,14)/t6-/m0/s1


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.0637 kcal/mol

Physical Properties
Molecular Weight: 193.158 g/mol	logS: -1.21876	SlogP: 0.2353	Reactive groups: 1

Topological Properties
Globularity: 0.064329	Sterimol/B1: 2.56393	Sterimol/B2: 3.08286	Sterimol/B3: 3.16934
Sterimol/B4: 5.05582	Sterimol/L: 11.8942

Surface and Volume Properties
Accessible surface: 360.352	Positive charged surface: 202.849	Negative charged surface: 157.503	Volume: 160
Hydrophobic surface: 138.261	Hydrophilic surface: 222.091

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03079181
PUBCHEM-ZINC03870031