MMsINC Database Search


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MMsINC code: MMs03275874

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C15H21NO4/c1-3-19-13(17)10-12(11-8-6-5-7-9-11)14(16)15(18)20-4-2/h5-9,12,14H,3-4,10,16H2,1-2H3/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3533 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.33851	SlogP: 1.6138	Reactive groups: 1

Topological Properties
Globularity: 0.140404	Sterimol/B1: 2.23553	Sterimol/B2: 3.68811	Sterimol/B3: 4.01181
Sterimol/B4: 10.5015	Sterimol/L: 14.1109

Surface and Volume Properties
Accessible surface: 553.476	Positive charged surface: 386.843	Negative charged surface: 166.633	Volume: 279.375
Hydrophobic surface: 400.238	Hydrophilic surface: 153.238

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.