MMsINC Database Search


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MMsINC code: MMs02370845

Type: Neutral
Formula: C₂₀H₂₆O₃

SMILES:

O1c2c(C3=C(CCC(C3)C)C1=O)c(O)cc(c2)C(CCCC)C

InChI:

InChI=1/C20H26O3/c1-4-5-6-13(3)14-10-17(21)19-16-9-12(2)7-8-15(16)20(22)23-18(19)11-14/h10-13,21H,4-9H2,1-3H3/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1704 kcal/mol

Physical Properties
Molecular Weight: 314.425 g/mol	logS: -7.25004	SlogP: 5.1785	Reactive groups: 0

Topological Properties
Globularity: 0.0586257	Sterimol/B1: 2.60899	Sterimol/B2: 3.93281	Sterimol/B3: 5.53012
Sterimol/B4: 6.01851	Sterimol/L: 17.5547

Surface and Volume Properties
Accessible surface: 584.079	Positive charged surface: 413.636	Negative charged surface: 170.442	Volume: 323.25
Hydrophobic surface: 429.141	Hydrophilic surface: 154.938

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.