MMsINC Database Search


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MMsINC code: MMs02886894

Type: Neutral
Formula: C₁₆H₂₄O₂

SMILES:

O(C)c1c(cc(cc1C=O)C(C)(C)C)C(C)(C)C

InChI:

InChI=1/C16H24O2/c1-15(2,3)12-8-11(10-17)14(18-7)13(9-12)16(4,5)6/h8-10H,1-7H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.895 kcal/mol

Physical Properties
Molecular Weight: 248.366 g/mol	logS: -5.16708	SlogP: 4.1027	Reactive groups: 1

Topological Properties
Globularity: 0.150437	Sterimol/B1: 3.71164	Sterimol/B2: 3.76339	Sterimol/B3: 4.98709
Sterimol/B4: 5.95187	Sterimol/L: 11.9722

Surface and Volume Properties
Accessible surface: 476.196	Positive charged surface: 332.343	Negative charged surface: 143.853	Volume: 271.875
Hydrophobic surface: 320.737	Hydrophilic surface: 155.459

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.