MMsINC Database Search


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MMsINC code: MMs00611950

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

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

InChI:

InChI=1/C17H20O3/c1-4-5-13-10-17(18)20-16-11-14(6-7-15(13)16)19-9-8-12(2)3/h6-8,10-11H,4-5,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.6569 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.33925	SlogP: 4.1341	Reactive groups: 0

Topological Properties
Globularity: 0.0298599	Sterimol/B1: 2.13481	Sterimol/B2: 2.79886	Sterimol/B3: 3.27077
Sterimol/B4: 8.52649	Sterimol/L: 16.0055

Surface and Volume Properties
Accessible surface: 546.031	Positive charged surface: 340.011	Negative charged surface: 206.02	Volume: 280.875
Hydrophobic surface: 429.356	Hydrophilic surface: 116.675

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.