MMsINC Database Search


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MMsINC code: MMs02445998

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

O(C(=O)C(C(=O)C)C\C=C/c1ccccc1)CC

InChI:

InChI=1/C15H18O3/c1-3-18-15(17)14(12(2)16)11-7-10-13-8-5-4-6-9-13/h4-10,14H,3,11H2,1-2H3/b10-7-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6435 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.20365	SlogP: 2.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0951279	Sterimol/B1: 2.79206	Sterimol/B2: 2.88552	Sterimol/B3: 4.0442
Sterimol/B4: 7.23597	Sterimol/L: 13.6403

Surface and Volume Properties
Accessible surface: 506.063	Positive charged surface: 312.492	Negative charged surface: 193.57	Volume: 253.875
Hydrophobic surface: 413.592	Hydrophilic surface: 92.471

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.