MMsINC Database Search


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MMsINC code: MMs01737497

Type: Neutral
Formula: C₁₆H₁₈O₄

SMILES:

O1c2c(ccc(OC(C(=O)C)C)c2)C(C)=C(CC)C1=O

InChI:

InChI=1/C16H18O4/c1-5-13-9(2)14-7-6-12(19-11(4)10(3)17)8-15(14)20-16(13)18/h6-8,11H,5H2,1-4H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.9163 kcal/mol

Physical Properties
Molecular Weight: 274.316 g/mol	logS: -4.34987	SlogP: 3.1454	Reactive groups: 0

Topological Properties
Globularity: 0.0556722	Sterimol/B1: 2.65555	Sterimol/B2: 3.34154	Sterimol/B3: 4.51004
Sterimol/B4: 5.89821	Sterimol/L: 16.0974

Surface and Volume Properties
Accessible surface: 514.984	Positive charged surface: 301.995	Negative charged surface: 212.989	Volume: 269.375
Hydrophobic surface: 373.985	Hydrophilic surface: 140.999

Pharmacophoric Properties
Hydrogen bond donors: 0	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.