MMsINC Database Search


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MMsINC code: MMs01106093

Type: Neutral
Formula: C₁₈H₂₄O₃

SMILES:

O1c2c(ccc(OCCCC)c2)C(C)=C(CCCC)C1=O

InChI:

InChI=1/C18H24O3/c1-4-6-8-16-13(3)15-10-9-14(20-11-7-5-2)12-17(15)21-18(16)19/h9-10,12H,4-8,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4402 kcal/mol

Physical Properties
Molecular Weight: 288.387 g/mol	logS: -5.75859	SlogP: 4.7482	Reactive groups: 0

Topological Properties
Globularity: 0.0326597	Sterimol/B1: 2.12761	Sterimol/B2: 3.87441	Sterimol/B3: 4.63568
Sterimol/B4: 4.86034	Sterimol/L: 20.1201

Surface and Volume Properties
Accessible surface: 582.675	Positive charged surface: 396.998	Negative charged surface: 185.677	Volume: 301.625
Hydrophobic surface: 475.166	Hydrophilic surface: 107.509

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.