MMsINC Database Search


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MMsINC code: MMs03003351

Type: Neutral
Formula: C₁₁H₁₃NO₄

SMILES:

O(C(=O)c1ccc(cc1)C(=O)NCCO)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7349 kcal/mol

Physical Properties
Molecular Weight: 223.228 g/mol	logS: -1.7102	SlogP: 0.1953	Reactive groups: 0

Topological Properties
Globularity: 0.015422	Sterimol/B1: 2.53788	Sterimol/B2: 2.62246	Sterimol/B3: 2.77647
Sterimol/B4: 5.73682	Sterimol/L: 15.1316

Surface and Volume Properties
Accessible surface: 449.644	Positive charged surface: 314.212	Negative charged surface: 135.432	Volume: 209.25
Hydrophobic surface: 319.928	Hydrophilic surface: 129.716

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.