MMsINC Database Search


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MMsINC code: MMs01788336

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O1c2cc(O)c3C4=C(CCCC4)C(Oc3c2CCC1(C)C)=O

InChI:

InChI=1/C18H20O4/c1-18(2)8-7-12-14(22-18)9-13(19)15-10-5-3-4-6-11(10)17(20)21-16(12)15/h9,19H,3-8H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.7887 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -4.77524	SlogP: 3.74237	Reactive groups: 0

Topological Properties
Globularity: 0.0527073	Sterimol/B1: 2.00455	Sterimol/B2: 4.61098	Sterimol/B3: 4.80371
Sterimol/B4: 5.02592	Sterimol/L: 15.2543

Surface and Volume Properties
Accessible surface: 501.686	Positive charged surface: 355.006	Negative charged surface: 146.679	Volume: 282.25
Hydrophobic surface: 376.875	Hydrophilic surface: 124.811

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.