MMsINC Database Search


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MMsINC code: MMs01232598

Type: Neutral
Formula: C₁₆H₁₉NO₄

SMILES:

O1CCOC1(Cc1c2c(n(c1)CCC(O)=O)cccc2)C

InChI:

InChI=1/C16H19NO4/c1-16(20-8-9-21-16)10-12-11-17(7-6-15(18)19)14-5-3-2-4-13(12)14/h2-5,11H,6-10H2,1H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0123 kcal/mol

Physical Properties
Molecular Weight: 289.331 g/mol	logS: -2.29887	SlogP: 2.68787	Reactive groups: 0

Topological Properties
Globularity: 0.143373	Sterimol/B1: 2.45708	Sterimol/B2: 2.69109	Sterimol/B3: 5.19807
Sterimol/B4: 7.1913	Sterimol/L: 14.7687

Surface and Volume Properties
Accessible surface: 517.864	Positive charged surface: 360.245	Negative charged surface: 155.076	Volume: 281.25
Hydrophobic surface: 380.465	Hydrophilic surface: 137.399

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs01232599
ENAMINE-ZINC00526628