MMsINC Database Search


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MMsINC code: MMs03343643

Type: Neutral
Formula: C₁₄H₁₇NO₄

SMILES:

O(C(=O)c1ccccc1C(O)=O)C1CCN(CC1)C

InChI:

InChI=1/C14H17NO4/c1-15-8-6-10(7-9-15)19-14(18)12-5-3-2-4-11(12)13(16)17/h2-5,10H,6-9H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5544 kcal/mol

Physical Properties
Molecular Weight: 263.293 g/mol	logS: -2.18628	SlogP: 1.6358	Reactive groups: 0

Topological Properties
Globularity: 0.0627492	Sterimol/B1: 3.15306	Sterimol/B2: 3.49328	Sterimol/B3: 4.55795
Sterimol/B4: 5.21607	Sterimol/L: 15.131

Surface and Volume Properties
Accessible surface: 495.096	Positive charged surface: 357.238	Negative charged surface: 137.858	Volume: 248.625
Hydrophobic surface: 387.799	Hydrophilic surface: 107.297

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.