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MMsINC code: MMs02854062

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

Oc1cc(ccc1O)C(N)C(O)=O

InChI:

InChI=1/C8H9NO4/c9-7(8(12)13)4-1-2-5(10)6(11)3-4/h1-3,7,10-11H,9H2,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6269 kcal/mol

Physical Properties
Molecular Weight: 183.163 g/mol	logS: -0.32174	SlogP: 0.2777	Reactive groups: 0

Topological Properties
Globularity: 0.170724	Sterimol/B1: 2.61206	Sterimol/B2: 3.05795	Sterimol/B3: 3.72056
Sterimol/B4: 4.92611	Sterimol/L: 10.4763

Surface and Volume Properties
Accessible surface: 360.474	Positive charged surface: 220.77	Negative charged surface: 139.704	Volume: 159.25
Hydrophobic surface: 120.054	Hydrophilic surface: 240.42

Pharmacophoric Properties
Hydrogen bond donors: 5	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

MMs02854063
PUBCHEM-ZINC02018403