MMsINC Database Search


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MMsINC code: MMs03362221

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O1c2cc(ccc2OC1)CC(N)(C(O)=O)C

InChI:

InChI=1/C11H13NO4/c1-11(12,10(13)14)5-7-2-3-8-9(4-7)16-6-15-8/h2-4H,5-6,12H2,1H3,(H,13,14)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1326 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.38942	SlogP: 0.75977	Reactive groups: 0

Topological Properties
Globularity: 0.0946712	Sterimol/B1: 2.2938	Sterimol/B2: 2.45529	Sterimol/B3: 4.02338
Sterimol/B4: 5.69976	Sterimol/L: 13.5289

Surface and Volume Properties
Accessible surface: 408.858	Positive charged surface: 268.66	Negative charged surface: 140.199	Volume: 201.25
Hydrophobic surface: 216.517	Hydrophilic surface: 192.341

Pharmacophoric Properties
Hydrogen bond donors: 3	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.