MMsINC Database Search


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MMsINC code: MMs02238178

Type: Neutral
Formula: C₁₄H₁₄O₃

SMILES:

o1c2CC(CC(=O)c2c2cc(O)ccc12)(C)C

InChI:

InChI=1/C14H14O3/c1-14(2)6-10(16)13-9-5-8(15)3-4-11(9)17-12(13)7-14/h3-5,15H,6-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.314 kcal/mol

Physical Properties
Molecular Weight: 230.263 g/mol	logS: -4.22409	SlogP: 3.29347	Reactive groups: 0

Topological Properties
Globularity: 0.0781122	Sterimol/B1: 2.07472	Sterimol/B2: 4.08338	Sterimol/B3: 4.52501
Sterimol/B4: 4.85833	Sterimol/L: 12.9238

Surface and Volume Properties
Accessible surface: 430.633	Positive charged surface: 258.472	Negative charged surface: 166.717	Volume: 219.375
Hydrophobic surface: 296.222	Hydrophilic surface: 134.411

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.