MMsINC Database Search


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MMsINC code: MMs00624921

Type: Neutral
Formula: C₁₆H₁₈O₃

SMILES:

O1c2c(C3=C(CCCCC3)C1=O)ccc(OC)c2C

InChI:

InChI=1/C16H18O3/c1-10-14(18-2)9-8-12-11-6-4-3-5-7-13(11)16(17)19-15(10)12/h8-9H,3-7H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0603 kcal/mol

Physical Properties
Molecular Weight: 258.317 g/mol	logS: -4.77282	SlogP: 3.64032	Reactive groups: 0

Topological Properties
Globularity: 0.040936	Sterimol/B1: 2.70968	Sterimol/B2: 3.00611	Sterimol/B3: 3.21242
Sterimol/B4: 6.21698	Sterimol/L: 14.3903

Surface and Volume Properties
Accessible surface: 468.893	Positive charged surface: 336.203	Negative charged surface: 132.69	Volume: 252.875
Hydrophobic surface: 413.517	Hydrophilic surface: 55.376

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.