MMsINC Database Search


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MMsINC code: MMs02901687

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

Oc1ccc(cc1)C(C(OCCCC)=O)c1ccc(O)cc1

InChI:

InChI=1/C18H20O4/c1-2-3-12-22-18(21)17(13-4-8-15(19)9-5-13)14-6-10-16(20)11-7-14/h4-11,17,19-20H,2-3,12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.4775 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.79084	SlogP: 3.573	Reactive groups: 0

Topological Properties
Globularity: 0.114313	Sterimol/B1: 3.86022	Sterimol/B2: 3.91452	Sterimol/B3: 4.24766
Sterimol/B4: 7.38489	Sterimol/L: 16.3976

Surface and Volume Properties
Accessible surface: 586.109	Positive charged surface: 380.748	Negative charged surface: 205.361	Volume: 296.75
Hydrophobic surface: 435.489	Hydrophilic surface: 150.62

Pharmacophoric Properties
Hydrogen bond donors: 2	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.