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MMsINC code: MMs03541190

Type: Neutral
Formula: C₁₀H₁₁NO₃

SMILES:

Oc1ccccc1\C=N\CCC(O)=O

InChI:

InChI=1/C10H11NO3/c12-9-4-2-1-3-8(9)7-11-6-5-10(13)14/h1-4,7,12H,5-6H2,(H,13,14)/b11-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9508 kcal/mol

Physical Properties
Molecular Weight: 193.202 g/mol	logS: -1.00157	SlogP: 1.2858	Reactive groups: 0

Topological Properties
Globularity: 0.0423011	Sterimol/B1: 2.59929	Sterimol/B2: 2.86313	Sterimol/B3: 3.42245
Sterimol/B4: 4.85224	Sterimol/L: 14.3184

Surface and Volume Properties
Accessible surface: 413.761	Positive charged surface: 267.839	Negative charged surface: 145.922	Volume: 184.5
Hydrophobic surface: 260.182	Hydrophilic surface: 153.579

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs03541191
PUBCHEM-ZINC06095122