MMsINC Database Search


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MMsINC code: MMs00720525

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2c(ccc(OCC(C)=C)c2)C(=CC1=O)CCCC

InChI:

InChI=1/C17H20O3/c1-4-5-6-13-9-17(18)20-16-10-14(7-8-15(13)16)19-11-12(2)3/h7-10H,2,4-6,11H2,1,3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.8827 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.21062	SlogP: 4.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0362698	Sterimol/B1: 2.20032	Sterimol/B2: 2.30008	Sterimol/B3: 4.10686
Sterimol/B4: 9.09195	Sterimol/L: 15.5599

Surface and Volume Properties
Accessible surface: 542.733	Positive charged surface: 339.904	Negative charged surface: 202.83	Volume: 280.875
Hydrophobic surface: 407.836	Hydrophilic surface: 134.897

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.