MMsINC Database Search


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MMsINC code: MMs00709204

Type: Neutral
Formula: C₁₈H₂₀O₃

SMILES:

O1c2cc(OCC=C(C)C)ccc2C2=C(CCCC2)C1=O

InChI:

InChI=1/C18H20O3/c1-12(2)9-10-20-13-7-8-15-14-5-3-4-6-16(14)18(19)21-17(15)11-13/h7-9,11H,3-6,10H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0143 kcal/mol

Physical Properties
Molecular Weight: 284.355 g/mol	logS: -5.25416	SlogP: 4.2782	Reactive groups: 0

Topological Properties
Globularity: 0.0243181	Sterimol/B1: 2.26302	Sterimol/B2: 2.76623	Sterimol/B3: 3.80525
Sterimol/B4: 6.30254	Sterimol/L: 17.4192

Surface and Volume Properties
Accessible surface: 541.603	Positive charged surface: 351.087	Negative charged surface: 190.517	Volume: 285.375
Hydrophobic surface: 455.167	Hydrophilic surface: 86.436

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.