MMsINC Database Search


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MMsINC code: MMs03339572

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O(C(CC(COC(=O)C)=C)c1ccccc1)C(=O)C

InChI:

InChI=1/C15H18O4/c1-11(10-18-12(2)16)9-15(19-13(3)17)14-7-5-4-6-8-14/h4-8,15H,1,9-10H2,2-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.7065 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -2.57724	SlogP: 2.8957	Reactive groups: 0

Topological Properties
Globularity: 0.096434	Sterimol/B1: 3.46826	Sterimol/B2: 3.9107	Sterimol/B3: 4.23125
Sterimol/B4: 5.5188	Sterimol/L: 15.7813

Surface and Volume Properties
Accessible surface: 517.109	Positive charged surface: 300.545	Negative charged surface: 216.563	Volume: 265.375
Hydrophobic surface: 416.803	Hydrophilic surface: 100.306

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.