MMsINC Database Search


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MMsINC code: MMs00287104

Type: Neutral
Formula: C₁₇H₂₃NO₃

SMILES:

Oc1cc2c(n(CCCC)c(C)c2C(OCC)=O)cc1C

InChI:

InChI=1/C17H23NO3/c1-5-7-8-18-12(4)16(17(20)21-6-2)13-10-15(19)11(3)9-14(13)18/h9-10,19H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.9119 kcal/mol

Physical Properties
Molecular Weight: 289.375 g/mol	logS: -3.43384	SlogP: 4.20694	Reactive groups: 0

Topological Properties
Globularity: 0.120151	Sterimol/B1: 2.21537	Sterimol/B2: 2.23673	Sterimol/B3: 5.40741
Sterimol/B4: 9.52936	Sterimol/L: 14.9369

Surface and Volume Properties
Accessible surface: 576.983	Positive charged surface: 382.068	Negative charged surface: 188.945	Volume: 300.5
Hydrophobic surface: 450.574	Hydrophilic surface: 126.409

Pharmacophoric Properties
Hydrogen bond donors: 1	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.