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MMsINC code: MMs01311416

Type: Neutral
Formula: C₉H₉NO₃

SMILES:

O(\N=C\c1ccccc1)CC(O)=O

InChI:

InChI=1/C9H9NO3/c11-9(12)7-13-10-6-8-4-2-1-3-5-8/h1-6H,7H2,(H,11,12)/b10-6+


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2779 kcal/mol

Physical Properties
Molecular Weight: 179.175 g/mol	logS: -1.61438	SlogP: 1.1217	Reactive groups: 0

Topological Properties
Globularity: 0.00585324	Sterimol/B1: 2.37408	Sterimol/B2: 2.37601	Sterimol/B3: 3.434
Sterimol/B4: 4.40165	Sterimol/L: 14.4275

Surface and Volume Properties
Accessible surface: 400.247	Positive charged surface: 240.059	Negative charged surface: 160.188	Volume: 169.375
Hydrophobic surface: 262.569	Hydrophilic surface: 137.678

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs01311418
ENAMINE-ZINC03217914