MMsINC Database Search


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MMsINC code: MMs01080493

Type: Neutral
Formula: C₁₅H₁₈N₂O₃

SMILES:

O1CCN(CC1)CC(=O)c1c2cc(O)ccc2[nH]c1C

InChI:

InChI=1/C15H18N2O3/c1-10-15(12-8-11(18)2-3-13(12)16-10)14(19)9-17-4-6-20-7-5-17/h2-3,8,16,18H,4-7,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3741 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -2.1205	SlogP: 1.69682	Reactive groups: 0

Topological Properties
Globularity: 0.064038	Sterimol/B1: 2.21329	Sterimol/B2: 2.95689	Sterimol/B3: 3.94436
Sterimol/B4: 8.76104	Sterimol/L: 14.1631

Surface and Volume Properties
Accessible surface: 505.375	Positive charged surface: 353.796	Negative charged surface: 146.76	Volume: 264.25
Hydrophobic surface: 388.112	Hydrophilic surface: 117.263

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: no related molecules available.