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MMsINC code: MMs02330036

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1ccccc1C(=O)NCCC(O)=O

InChI:

InChI=1/C10H11NO4/c12-8-4-2-1-3-7(8)10(15)11-6-5-9(13)14/h1-4,12H,5-6H2,(H,11,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5739 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.04682	SlogP: 0.5967	Reactive groups: 0

Topological Properties
Globularity: 0.0127968	Sterimol/B1: 2.39402	Sterimol/B2: 2.48893	Sterimol/B3: 2.55545
Sterimol/B4: 5.87979	Sterimol/L: 14.4789

Surface and Volume Properties
Accessible surface: 416.801	Positive charged surface: 250.632	Negative charged surface: 166.169	Volume: 189
Hydrophobic surface: 237.839	Hydrophilic surface: 178.962

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02330037
NCID-ZINC01700289