MMsINC Database Search


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MMsINC code: MMs02267621

Type: Neutral
Formula: C₁₆H₁₆O₄

SMILES:

O1c2c(CC1C)c1OC(=O)C=C(c1c(CC=C)c2O)C

InChI:

InChI=1/C16H16O4/c1-4-5-10-13-8(2)6-12(17)20-15(13)11-7-9(3)19-16(11)14(10)18/h4,6,9,18H,1,5,7H2,2-3H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=152.331 kcal/mol

Physical Properties
Molecular Weight: 272.3 g/mol	logS: -4.45907	SlogP: 2.76634	Reactive groups: 0

Topological Properties
Globularity: 0.0613732	Sterimol/B1: 2.51548	Sterimol/B2: 3.70505	Sterimol/B3: 5.32558
Sterimol/B4: 6.08864	Sterimol/L: 12.777

Surface and Volume Properties
Accessible surface: 472.998	Positive charged surface: 297.124	Negative charged surface: 175.874	Volume: 254.875
Hydrophobic surface: 300.206	Hydrophilic surface: 172.792

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.