MMsINC Database Search


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MMsINC code: MMs03426752

Type: Neutral
Formula: C₁₅H₁₈O₄

SMILES:

O1Cc2c(c(OC)c(C)c(OCC=C(C)C)c2)C1=O

InChI:

InChI=1/C15H18O4/c1-9(2)5-6-18-12-7-11-8-19-15(16)13(11)14(17-4)10(12)3/h5,7H,6,8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.1964 kcal/mol

Physical Properties
Molecular Weight: 262.305 g/mol	logS: -3.30727	SlogP: 3.28542	Reactive groups: 0

Topological Properties
Globularity: 0.0542774	Sterimol/B1: 1.969	Sterimol/B2: 2.38586	Sterimol/B3: 3.91676
Sterimol/B4: 7.68683	Sterimol/L: 14.8095

Surface and Volume Properties
Accessible surface: 505.448	Positive charged surface: 355.905	Negative charged surface: 149.543	Volume: 260.125
Hydrophobic surface: 399.658	Hydrophilic surface: 105.79

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.