MMsINC Database Search


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MMsINC code: MMs00533034

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1463 kcal/mol

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

Topological Properties
Globularity: 0.0878335	Sterimol/B1: 2.4478	Sterimol/B2: 3.11513	Sterimol/B3: 3.77645
Sterimol/B4: 4.77417	Sterimol/L: 13.9082

Surface and Volume Properties
Accessible surface: 400.74	Positive charged surface: 238.565	Negative charged surface: 162.174	Volume: 186.375
Hydrophobic surface: 163.629	Hydrophilic surface: 237.111

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

MMs00533035
CHEMBLOCK-ZINC02586170