MMsINC Database Search


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MMsINC code: MMs02672642

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

Oc1ccc(cc1)C(CCCC(OC)=O)c1ccc(O)cc1

InChI:

InChI=1/C18H20O4/c1-22-18(21)4-2-3-17(13-5-9-15(19)10-6-13)14-7-11-16(20)12-8-14/h5-12,17,19-20H,2-4H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.8981 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.659	SlogP: 3.573	Reactive groups: 1

Topological Properties
Globularity: 0.126549	Sterimol/B1: 3.36448	Sterimol/B2: 3.6869	Sterimol/B3: 4.02696
Sterimol/B4: 8.05448	Sterimol/L: 16.4458

Surface and Volume Properties
Accessible surface: 567.371	Positive charged surface: 383.467	Negative charged surface: 183.904	Volume: 295.125
Hydrophobic surface: 420.507	Hydrophilic surface: 146.864

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.