MMsINC Database Search


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MMsINC code: MMs01782116

Type: Neutral
Formula: C₁₇H₂₀O₃

SMILES:

O1c2cc(OCC)c(cc2C2=C(CCC2)C1=O)CCC

InChI:

InChI=1/C17H20O3/c1-3-6-11-9-14-12-7-5-8-13(12)17(18)20-16(14)10-15(11)19-4-2/h9-10H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3207 kcal/mol

Physical Properties
Molecular Weight: 272.344 g/mol	logS: -5.10003	SlogP: 3.89427	Reactive groups: 0

Topological Properties
Globularity: 0.0411359	Sterimol/B1: 2.29022	Sterimol/B2: 2.43177	Sterimol/B3: 3.35271
Sterimol/B4: 8.29842	Sterimol/L: 13.8258

Surface and Volume Properties
Accessible surface: 524.569	Positive charged surface: 365.557	Negative charged surface: 159.012	Volume: 276.25
Hydrophobic surface: 416.153	Hydrophilic surface: 108.416

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.