MMsINC Database Search


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MMsINC code: MMs02125363

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O1CCc2c([nH]c3c2cccc3CC)C1(CC(O)=O)CC

InChI:

InChI=1/C17H21NO3/c1-3-11-6-5-7-12-13-8-9-21-17(4-2,10-14(19)20)16(13)18-15(11)12/h5-7,18H,3-4,8-10H2,1-2H3,(H,19,20)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.495 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -3.2102	SlogP: 3.69444	Reactive groups: 0

Topological Properties
Globularity: 0.195019	Sterimol/B1: 2.5227	Sterimol/B2: 2.95488	Sterimol/B3: 5.95284
Sterimol/B4: 7.31846	Sterimol/L: 13.293

Surface and Volume Properties
Accessible surface: 513.535	Positive charged surface: 345.311	Negative charged surface: 162.827	Volume: 286.5
Hydrophobic surface: 377.893	Hydrophilic surface: 135.642

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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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Ions/Tautomers related molecules

MMs02125364
LOPAC-ZINC00057313