MMsINC Database Search


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MMsINC code: MMs00447261

Type: Neutral
Formula: C₁₇H₂₁NO₃

SMILES:

O1CC2(CC(C1c1cccnc1)C(=CC2)C)COC(=O)C

InChI:

InChI=1/C17H21NO3/c1-12-5-6-17(10-20-13(2)19)8-15(12)16(21-11-17)14-4-3-7-18-9-14/h3-5,7,9,15-16H,6,8,10-11H2,1-2H3/t15-,16+,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7376 kcal/mol

Physical Properties
Molecular Weight: 287.359 g/mol	logS: -1.58343	SlogP: 3.1542	Reactive groups: 0

Topological Properties
Globularity: 0.118286	Sterimol/B1: 2.36744	Sterimol/B2: 3.56542	Sterimol/B3: 4.10683
Sterimol/B4: 5.61261	Sterimol/L: 16.2254

Surface and Volume Properties
Accessible surface: 511.381	Positive charged surface: 368.414	Negative charged surface: 142.966	Volume: 284.125
Hydrophobic surface: 441.806	Hydrophilic surface: 69.575

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

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.