MMsINC Database Search


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MMsINC code: MMs02264283

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2198 kcal/mol

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

Topological Properties
Globularity: 0.0831834	Sterimol/B1: 2.39569	Sterimol/B2: 3.09197	Sterimol/B3: 4.09908
Sterimol/B4: 9.01021	Sterimol/L: 15.9289

Surface and Volume Properties
Accessible surface: 563.412	Positive charged surface: 402.557	Negative charged surface: 160.855	Volume: 287
Hydrophobic surface: 492.129	Hydrophilic surface: 71.283

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.