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MMsINC code: MMs00574252

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

OC(=O)c1ccc(cc1)C(N)CC(O)=O

InChI:

InChI=1/C10H11NO4/c11-8(5-9(12)13)6-1-3-7(4-2-6)10(14)15/h1-4,8H,5,11H2,(H,12,13)(H,14,15)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.5005 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -0.89696	SlogP: 0.9548	Reactive groups: 0

Topological Properties
Globularity: 0.0742835	Sterimol/B1: 2.42779	Sterimol/B2: 2.98409	Sterimol/B3: 3.76355
Sterimol/B4: 4.78843	Sterimol/L: 13.8968

Surface and Volume Properties
Accessible surface: 395.937	Positive charged surface: 228.937	Negative charged surface: 167	Volume: 187
Hydrophobic surface: 165.756	Hydrophilic surface: 230.181

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

MMs00574253
CHEMBLOCK-ZINC04727183