MMsINC Database Search


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MMsINC code: MMs00701911

Type: Neutral
Formula: C₁₆H₂₁NO₄

SMILES:

O1CCCC1C(=O)Nc1ccc(cc1)C(OCCCC)=O

InChI:

InChI=1/C16H21NO4/c1-2-3-10-21-16(19)12-6-8-13(9-7-12)17-15(18)14-5-4-11-20-14/h6-9,14H,2-5,10-11H2,1H3,(H,17,18)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4767 kcal/mol

Physical Properties
Molecular Weight: 291.347 g/mol	logS: -3.70792	SlogP: 2.761	Reactive groups: 0

Topological Properties
Globularity: 0.0169834	Sterimol/B1: 2.19699	Sterimol/B2: 3.02151	Sterimol/B3: 3.11658
Sterimol/B4: 5.59177	Sterimol/L: 20.1924

Surface and Volume Properties
Accessible surface: 583.21	Positive charged surface: 409.001	Negative charged surface: 174.209	Volume: 288.375
Hydrophobic surface: 469.032	Hydrophilic surface: 114.178

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.