MMsINC Database Search


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MMsINC code: MMs00717264

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O1c2c(C(C)=C(C)C1=O)c(OCC(C)=C)cc(c2)C

InChI:

InChI=1/C16H18O3/c1-9(2)8-18-13-6-10(3)7-14-15(13)11(4)12(5)16(17)19-14/h6-7H,1,8H2,2-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2976 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -4.15583	SlogP: 3.66232	Reactive groups: 0

Topological Properties
Globularity: 0.0263912	Sterimol/B1: 2.08445	Sterimol/B2: 2.41787	Sterimol/B3: 2.51354
Sterimol/B4: 9.3044	Sterimol/L: 13.6627

Surface and Volume Properties
Accessible surface: 488.487	Positive charged surface: 297.388	Negative charged surface: 191.099	Volume: 261.875
Hydrophobic surface: 391.784	Hydrophilic surface: 96.703

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.