MMsINC Database Search


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MMsINC code: MMs02499769

Type: Neutral
Formula: C₁₅H₁₈O₃

SMILES:

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

InChI:

InChI=1/C15H18O3/c1-11(13-7-5-4-6-8-13)9-10-14(12(2)16)15(17)18-3/h4-9,14H,10H2,1-3H3/b11-9+/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3901 kcal/mol

Physical Properties
Molecular Weight: 246.306 g/mol	logS: -3.20684	SlogP: 2.8582	Reactive groups: 0

Topological Properties
Globularity: 0.0933578	Sterimol/B1: 2.04056	Sterimol/B2: 3.28957	Sterimol/B3: 4.23446
Sterimol/B4: 7.48436	Sterimol/L: 15.5667

Surface and Volume Properties
Accessible surface: 503.702	Positive charged surface: 323.059	Negative charged surface: 180.644	Volume: 254.375
Hydrophobic surface: 432.783	Hydrophilic surface: 70.919

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.