MMsINC Database Search


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MMsINC code: MMs02323487

Type: Neutral
Formula: C₁₅H₂₁NO₃

SMILES:

O1C(C1C(OCCN(CC)CC)=O)c1ccccc1

InChI:

InChI=1/C15H21NO3/c1-3-16(4-2)10-11-18-15(17)14-13(19-14)12-8-6-5-7-9-12/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.102 kcal/mol

Physical Properties
Molecular Weight: 263.337 g/mol	logS: -2.6104	SlogP: 2.107	Reactive groups: 1

Topological Properties
Globularity: 0.124463	Sterimol/B1: 2.24869	Sterimol/B2: 4.54528	Sterimol/B3: 5.58693
Sterimol/B4: 5.90433	Sterimol/L: 14.4376

Surface and Volume Properties
Accessible surface: 524.847	Positive charged surface: 345.517	Negative charged surface: 179.33	Volume: 273.875
Hydrophobic surface: 423.082	Hydrophilic surface: 101.765

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

MMs02323488
NCID-ZINC01691395