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MMsINC code: MMs02885832

Type: Neutral
Formula: C₈H₉NO₄

SMILES:

Oc1cc(cc(O)c1)C(N)C(O)=O

InChI:

InChI=1/C8H9NO4/c9-7(8(12)13)4-1-5(10)3-6(11)2-4/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)=49.001 kcal/mol

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

Topological Properties
Globularity: 0.187728	Sterimol/B1: 2.78323	Sterimol/B2: 2.95313	Sterimol/B3: 3.86543
Sterimol/B4: 5.36974	Sterimol/L: 9.76826

Surface and Volume Properties
Accessible surface: 361.649	Positive charged surface: 221.182	Negative charged surface: 140.467	Volume: 158.875
Hydrophobic surface: 115.634	Hydrophilic surface: 246.015

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

MMs02885833
PUBCHEM-ZINC02379561