MMsINC Database Search


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MMsINC code: MMs03038349

Type: Neutral
Formula: C₁₇H₂₃NO

SMILES:

O=Cc1c2cc(ccc2[nH]c1C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C17H23NO/c1-16(2,3)11-7-8-14-12(9-11)13(10-19)15(18-14)17(4,5)6/h7-10,18H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.4322 kcal/mol

Physical Properties
Molecular Weight: 257.377 g/mol	logS: -4.61917	SlogP: 4.5754	Reactive groups: 1

Topological Properties
Globularity: 0.0745893	Sterimol/B1: 3.62411	Sterimol/B2: 3.62472	Sterimol/B3: 3.70073
Sterimol/B4: 5.70445	Sterimol/L: 14.2568

Surface and Volume Properties
Accessible surface: 502.745	Positive charged surface: 314.976	Negative charged surface: 181.799	Volume: 279.125
Hydrophobic surface: 339.824	Hydrophilic surface: 162.921

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.