MMsINC Database Search


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MMsINC code: MMs02625900

Type: Neutral
Formula: C₁₃H₁₃NO₃

SMILES:

O1c2c(cccc2)C(=O)C=C1N1CCOCC1

InChI:

InChI=1/C13H13NO3/c15-11-9-13(14-5-7-16-8-6-14)17-12-4-2-1-3-10(11)12/h1-4,9H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.215 kcal/mol

Physical Properties
Molecular Weight: 231.251 g/mol	logS: -3.02592	SlogP: 1.4353	Reactive groups: 1

Topological Properties
Globularity: 0.0375575	Sterimol/B1: 2.92905	Sterimol/B2: 3.04692	Sterimol/B3: 3.8954
Sterimol/B4: 4.9875	Sterimol/L: 13.102

Surface and Volume Properties
Accessible surface: 425.904	Positive charged surface: 293.349	Negative charged surface: 132.555	Volume: 217.375
Hydrophobic surface: 356.639	Hydrophilic surface: 69.265

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.