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MMsINC code: MMs02303873

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)c1cc(ccc1)CC(N)C(O)=O

InChI:

InChI=1/C10H11NO4/c11-8(10(14)15)5-6-2-1-3-7(4-6)9(12)13/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9925 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -1.07651	SlogP: 0.33917	Reactive groups: 0

Topological Properties
Globularity: 0.052953	Sterimol/B1: 2.50257	Sterimol/B2: 2.86435	Sterimol/B3: 3.15763
Sterimol/B4: 6.22818	Sterimol/L: 13.2509

Surface and Volume Properties
Accessible surface: 401.207	Positive charged surface: 227.492	Negative charged surface: 173.715	Volume: 188.25
Hydrophobic surface: 168.06	Hydrophilic surface: 233.147

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

MMs02303874
NCID-ZINC01667741