MMsINC Database Search


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MMsINC code: MMs00098833

Type: Neutral
Formula: C₁₅H₁₇NO₃

SMILES:

O1c2c(cccc2)C(O)=C(CN2CCCCC2)C1=O

InChI:

InChI=1/C15H17NO3/c17-14-11-6-2-3-7-13(11)19-15(18)12(14)10-16-8-4-1-5-9-16/h2-3,6-7,17H,1,4-5,8-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9506 kcal/mol

Physical Properties
Molecular Weight: 259.305 g/mol	logS: -3.10671	SlogP: 2.3606	Reactive groups: 0

Topological Properties
Globularity: 0.105347	Sterimol/B1: 2.67609	Sterimol/B2: 3.57092	Sterimol/B3: 3.60725
Sterimol/B4: 5.92401	Sterimol/L: 14.3662

Surface and Volume Properties
Accessible surface: 470.806	Positive charged surface: 319.389	Negative charged surface: 151.417	Volume: 248.25
Hydrophobic surface: 382.228	Hydrophilic surface: 88.578

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00098834
ASINEX-ZINC00247561