MMsINC Database Search


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MMsINC code: MMs02218022

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1C(C2=C(CC1C)C(=O)c1c(C2=O)c(OC)ccc1)C

InChI:

InChI=1/C16H16O4/c1-8-7-11-13(9(2)20-8)16(18)14-10(15(11)17)5-4-6-12(14)19-3/h4-6,8-9H,7H2,1-3H3/t8-,9+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.5455 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -3.54674	SlogP: 2.5681	Reactive groups: 1

Topological Properties
Globularity: 0.0357794	Sterimol/B1: 2.94863	Sterimol/B2: 3.0535	Sterimol/B3: 4.72579
Sterimol/B4: 5.36303	Sterimol/L: 13.9197

Surface and Volume Properties
Accessible surface: 485.021	Positive charged surface: 335.92	Negative charged surface: 149.101	Volume: 257.125
Hydrophobic surface: 375.924	Hydrophilic surface: 109.097

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.