MMsINC Database Search


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MMsINC code: MMs01727856

Type: Neutral
Formula: C₁₄H₁₆O₂

SMILES:

O1c2c(cc(cc2)C(C)(C)C)C(=CC1=O)C

InChI:

InChI=1/C14H16O2/c1-9-7-13(15)16-12-6-5-10(8-11(9)12)14(2,3)4/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7539 kcal/mol

Physical Properties
Molecular Weight: 216.28 g/mol	logS: -5.12098	SlogP: 3.3064	Reactive groups: 0

Topological Properties
Globularity: 0.0901941	Sterimol/B1: 1.969	Sterimol/B2: 3.62026	Sterimol/B3: 3.62824
Sterimol/B4: 7.1077	Sterimol/L: 12.6195

Surface and Volume Properties
Accessible surface: 426.61	Positive charged surface: 249.905	Negative charged surface: 176.704	Volume: 224.625
Hydrophobic surface: 309.539	Hydrophilic surface: 117.071

Pharmacophoric Properties
Hydrogen bond donors: 0	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.