MMsINC Database Search


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MMsINC code: MMs01743860

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)=67.5554 kcal/mol

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

Topological Properties
Globularity: 0.223555	Sterimol/B1: 2.41843	Sterimol/B2: 4.26455	Sterimol/B3: 5.64731
Sterimol/B4: 6.48456	Sterimol/L: 11.6325

Surface and Volume Properties
Accessible surface: 489.963	Positive charged surface: 303.666	Negative charged surface: 186.297	Volume: 253
Hydrophobic surface: 395.538	Hydrophilic surface: 94.425

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.