MMsINC Database Search


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MMsINC code: MMs00605270

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O1CCOc2c1cc(cc2)C(NC(=O)C1CCCCC1)C

InChI:

InChI=1/C17H23NO3/c1-12(18-17(19)13-5-3-2-4-6-13)14-7-8-15-16(11-14)21-10-9-20-15/h7-8,11-13H,2-6,9-10H2,1H3,(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7309 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.96234	SlogP: 3.3108	Reactive groups: 0

Topological Properties
Globularity: 0.0707211	Sterimol/B1: 2.15306	Sterimol/B2: 2.29665	Sterimol/B3: 5.25181
Sterimol/B4: 5.94055	Sterimol/L: 16.7772

Surface and Volume Properties
Accessible surface: 545.268	Positive charged surface: 407.571	Negative charged surface: 137.696	Volume: 290.375
Hydrophobic surface: 476.957	Hydrophilic surface: 68.311

Pharmacophoric Properties
Hydrogen bond donors: 1	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: no related molecules available.