MMsINC Database Search


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MMsINC code: MMs01831488

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

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

InChI:

InChI=1/C15H21NO4/c1-3-19-13(17)10-11-16-14(15(18)20-4-2)12-8-6-5-7-9-12/h5-9,14,16H,3-4,10-11H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.04 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.47806	SlogP: 1.9291	Reactive groups: 1

Topological Properties
Globularity: 0.0603976	Sterimol/B1: 3.26609	Sterimol/B2: 3.931	Sterimol/B3: 5.29305
Sterimol/B4: 5.98703	Sterimol/L: 16.3513

Surface and Volume Properties
Accessible surface: 582.539	Positive charged surface: 396.246	Negative charged surface: 186.293	Volume: 279.375
Hydrophobic surface: 464.026	Hydrophilic surface: 118.513

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.