MMsINC Database Search


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MMsINC code: MMs02485414

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O=C1C(CN(CC1C(OCC)=O)C)c1ccccc1

InChI:

InChI=1/C15H19NO3/c1-3-19-15(18)13-10-16(2)9-12(14(13)17)11-7-5-4-6-8-11/h4-8,12-13H,3,9-10H2,1-2H3/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1171 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -2.16441	SlogP: 1.464	Reactive groups: 0

Topological Properties
Globularity: 0.1179	Sterimol/B1: 2.74798	Sterimol/B2: 3.43516	Sterimol/B3: 4.2915
Sterimol/B4: 8.44649	Sterimol/L: 13.3833

Surface and Volume Properties
Accessible surface: 507.607	Positive charged surface: 364.666	Negative charged surface: 142.941	Volume: 262.5
Hydrophobic surface: 428.781	Hydrophilic surface: 78.826

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.