MMsINC Database Search


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MMsINC code: MMs01671562

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1cc(ccc1)C(OCC(=O)NC1CCCCCC1)=O

InChI:

InChI=1/C16H21NO4/c18-14-9-5-6-12(10-14)16(20)21-11-15(19)17-13-7-3-1-2-4-8-13/h5-6,9-10,13,18H,1-4,7-8,11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3289 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.56359	SlogP: 2.388	Reactive groups: 0

Topological Properties
Globularity: 0.0337378	Sterimol/B1: 2.5358	Sterimol/B2: 2.95577	Sterimol/B3: 3.95893
Sterimol/B4: 5.88343	Sterimol/L: 18.077

Surface and Volume Properties
Accessible surface: 554.761	Positive charged surface: 374.411	Negative charged surface: 180.35	Volume: 284.875
Hydrophobic surface: 424.872	Hydrophilic surface: 129.889

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.