MMsINC Database Search


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MMsINC code: MMs01481030

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NCC1CCCCC1)=O

InChI:

InChI=1/C16H21NO4/c18-14-8-6-13(7-9-14)16(20)21-11-15(19)17-10-12-4-2-1-3-5-12/h6-9,12,18H,1-5,10-11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1823 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.7516	SlogP: 2.2455	Reactive groups: 0

Topological Properties
Globularity: 0.0197743	Sterimol/B1: 2.62723	Sterimol/B2: 2.85094	Sterimol/B3: 3.33588
Sterimol/B4: 5.21793	Sterimol/L: 19.2745

Surface and Volume Properties
Accessible surface: 564.149	Positive charged surface: 389.189	Negative charged surface: 174.96	Volume: 286.625
Hydrophobic surface: 430.967	Hydrophilic surface: 133.182

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.