MMsINC Database Search


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MMsINC code: MMs01743862

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O1C(CC(CC1C)=C)c1ccccc1OC(=O)C

InChI:

InChI=1/C15H18O3/c1-10-8-11(2)17-15(9-10)13-6-4-5-7-14(13)18-12(3)16/h4-7,11,15H,1,8-9H2,2-3H3/t11-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8341 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -2.91376	SlogP: 3.5036	Reactive groups: 0

Topological Properties
Globularity: 0.227157	Sterimol/B1: 2.41266	Sterimol/B2: 5.21765	Sterimol/B3: 5.5283
Sterimol/B4: 5.89314	Sterimol/L: 12.0643

Surface and Volume Properties
Accessible surface: 469.664	Positive charged surface: 289.436	Negative charged surface: 180.227	Volume: 248.875
Hydrophobic surface: 380.27	Hydrophilic surface: 89.394

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.