MMsINC Database Search


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MMsINC code: MMs03776996

Type: Neutral
Formula: C₁₀H₁₁NO₄

SMILES:

Oc1ccc(cc1)C(=O)CC(N)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.515 kcal/mol

Physical Properties
Molecular Weight: 209.201 g/mol	logS: -0.89696	SlogP: 0.3769	Reactive groups: 0

Topological Properties
Globularity: 0.0535818	Sterimol/B1: 2.46447	Sterimol/B2: 2.51418	Sterimol/B3: 3.54239
Sterimol/B4: 5.15961	Sterimol/L: 13.0256

Surface and Volume Properties
Accessible surface: 404.138	Positive charged surface: 237.157	Negative charged surface: 166.981	Volume: 189
Hydrophobic surface: 186.812	Hydrophilic surface: 217.326

Pharmacophoric Properties
Hydrogen bond donors: 4	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: no related molecules available.