MMsINC Database Search


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MMsINC code: MMs02240154

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O1CCOC1(CN1C=CC=CC1=O)c1ccccc1

InChI:

InChI=1/C15H15NO3/c17-14-8-4-5-9-16(14)12-15(18-10-11-19-15)13-6-2-1-3-7-13/h1-9H,10-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4778 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -2.84233	SlogP: 2.1098	Reactive groups: 0

Topological Properties
Globularity: 0.15892	Sterimol/B1: 2.84488	Sterimol/B2: 3.60861	Sterimol/B3: 3.96736
Sterimol/B4: 4.8238	Sterimol/L: 14.2168

Surface and Volume Properties
Accessible surface: 455.631	Positive charged surface: 285.512	Negative charged surface: 170.12	Volume: 248.25
Hydrophobic surface: 421.399	Hydrophilic surface: 34.232

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.