MMsINC Database Search


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MMsINC code: MMs00617431

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

O(C)c1cc2c(n(CC(C)C)c(C)c2C(OCC)=O)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9593 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.37225	SlogP: 4.05742	Reactive groups: 0

Topological Properties
Globularity: 0.11777	Sterimol/B1: 2.29503	Sterimol/B2: 4.10383	Sterimol/B3: 5.04799
Sterimol/B4: 9.18547	Sterimol/L: 14.2503

Surface and Volume Properties
Accessible surface: 561.398	Positive charged surface: 385.16	Negative charged surface: 170.539	Volume: 298.25
Hydrophobic surface: 456.533	Hydrophilic surface: 104.865

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.