MMsINC Database Search


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MMsINC code: MMs02499540

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O(C(=O)C1N(CCCC1)C(OCc1ccccc1)=O)CC

InChI:

InChI=1/C16H21NO4/c1-2-20-15(18)14-10-6-7-11-17(14)16(19)21-12-13-8-4-3-5-9-13/h3-5,8-9,14H,2,6-7,10-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.6677 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.99137	SlogP: 3.0072	Reactive groups: 0

Topological Properties
Globularity: 0.0823018	Sterimol/B1: 2.37653	Sterimol/B2: 3.08856	Sterimol/B3: 4.09696
Sterimol/B4: 9.30549	Sterimol/L: 15.5398

Surface and Volume Properties
Accessible surface: 571.643	Positive charged surface: 405.574	Negative charged surface: 166.069	Volume: 285.25
Hydrophobic surface: 499.956	Hydrophilic surface: 71.687

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.