MMsINC Database Search


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MMsINC code: MMs01569473

Type: Tautomer
Formula: C₁₉H₂₃NO₃

SMILES:

O1CCN(CC1)CC(O)COc1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C19H23NO3/c21-18(14-20-10-12-22-13-11-20)15-23-19-8-6-17(7-9-19)16-4-2-1-3-5-16/h1-9,18,21H,10-15H2/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.656 kcal/mol

Physical Properties
Molecular Weight: 313.397 g/mol	logS: -3.84847	SlogP: 2.4255	Reactive groups: 0

Topological Properties
Globularity: 0.0221202	Sterimol/B1: 3.0941	Sterimol/B2: 3.53061	Sterimol/B3: 4.00341
Sterimol/B4: 4.93319	Sterimol/L: 19.9988

Surface and Volume Properties
Accessible surface: 600.973	Positive charged surface: 398.743	Negative charged surface: 191.159	Volume: 315.5
Hydrophobic surface: 538.938	Hydrophilic surface: 62.035

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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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Parent related molecule:

MMs01569472
ENAMINE-ZINC04949373