MMsINC Database Search


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MMsINC code: MMs02699714

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O1CCCC1CNC(=O)CCC(Oc1ccc(cc1)C)=O

InChI:

InChI=1/C16H21NO4/c1-12-4-6-13(7-5-12)21-16(19)9-8-15(18)17-11-14-3-2-10-20-14/h4-7,14H,2-3,8-11H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.784 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -2.83639	SlogP: 1.97582	Reactive groups: 0

Topological Properties
Globularity: 0.0321255	Sterimol/B1: 2.80103	Sterimol/B2: 3.4334	Sterimol/B3: 3.89308
Sterimol/B4: 5.08535	Sterimol/L: 20.2015

Surface and Volume Properties
Accessible surface: 585.117	Positive charged surface: 412.876	Negative charged surface: 172.24	Volume: 289.875
Hydrophobic surface: 494.293	Hydrophilic surface: 90.824

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.