MMsINC Database Search


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MMsINC code: MMs02233251

Type: Neutral
Formula: C₁₇H₂₃NO₂

SMILES:

O1c2c(cccc2)C(O)C2CCCCC12N1CCCC1

InChI:

InChI=1/C17H23NO2/c19-16-13-7-1-2-9-15(13)20-17(18-11-5-6-12-18)10-4-3-8-14(16)17/h1-2,7,9,14,16,19H,3-6,8,10-12H2/t14-,16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2138 kcal/mol

Physical Properties
Molecular Weight: 273.376 g/mol	logS: -3.20705	SlogP: 3.1902	Reactive groups: 0

Topological Properties
Globularity: 0.356247	Sterimol/B1: 3.20881	Sterimol/B2: 4.23764	Sterimol/B3: 4.37381
Sterimol/B4: 7.39663	Sterimol/L: 12.1308

Surface and Volume Properties
Accessible surface: 477.142	Positive charged surface: 345.022	Negative charged surface: 132.12	Volume: 276
Hydrophobic surface: 441.027	Hydrophilic surface: 36.115

Pharmacophoric Properties
Hydrogen bond donors: 1	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.