MMsINC Database Search


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MMsINC code: MMs02248402

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O(C)c1ccc(cc1)C(O)C(NCCO)c1ccccc1

InChI:

InChI=1/C17H21NO3/c1-21-15-9-7-14(8-10-15)17(20)16(18-11-12-19)13-5-3-2-4-6-13/h2-10,16-20H,11-12H2,1H3/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8521 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -2.53858	SlogP: 2.2428	Reactive groups: 0

Topological Properties
Globularity: 0.124227	Sterimol/B1: 2.84869	Sterimol/B2: 3.62454	Sterimol/B3: 4.52502
Sterimol/B4: 6.37554	Sterimol/L: 16.2517

Surface and Volume Properties
Accessible surface: 540.313	Positive charged surface: 388.016	Negative charged surface: 152.297	Volume: 292
Hydrophobic surface: 451.859	Hydrophilic surface: 88.454

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.