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MMsINC code: MMs01659141

Type: Neutral
Formula: C₁₀H₁₀NO₃-

SMILES:

O=C(Nc1ccc(cc1)CC(=O)[O-])C

InChI:

InChI=1/C10H11NO3/c1-7(12)11-9-4-2-8(3-5-9)6-10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.896 kcal/mol

Physical Properties
Molecular Weight: 192.194 g/mol	logS: -1.88565	SlogP: -0.06263	Reactive groups: 0

Topological Properties
Globularity: 0.0390336	Sterimol/B1: 2.87751	Sterimol/B2: 3.25539	Sterimol/B3: 3.73509
Sterimol/B4: 3.74896	Sterimol/L: 13.1401

Surface and Volume Properties
Accessible surface: 402.06	Positive charged surface: 208.959	Negative charged surface: 193.101	Volume: 181.5
Hydrophobic surface: 259.704	Hydrophilic surface: 142.356

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01659142
ENAMINE-ZINC06165883