MMsINC Database Search


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MMsINC code: MMs02378152

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

OC(=O)C(CC(N)C(O)=O)c1ccccc1

InChI:

InChI=1/C11H13NO4/c12-9(11(15)16)6-8(10(13)14)7-4-2-1-3-5-7/h1-5,8-9H,6,12H2,(H,13,14)(H,15,16)/t8-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4671 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.17928	SlogP: 0.6568	Reactive groups: 0

Topological Properties
Globularity: 0.2105	Sterimol/B1: 3.15914	Sterimol/B2: 3.50149	Sterimol/B3: 4.14838
Sterimol/B4: 5.25951	Sterimol/L: 12.1513

Surface and Volume Properties
Accessible surface: 424.236	Positive charged surface: 245.829	Negative charged surface: 178.407	Volume: 204.125
Hydrophobic surface: 204.947	Hydrophilic surface: 219.289

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02378153
NCID-ZINC02025551