MMsINC Database Search


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MMsINC code: MMs03422803

Type: Neutral
Formula: C₁₈H₂₀O₄

SMILES:

O(CC)c1ccc(cc1)C(C(O)=O)c1ccc(OCC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6251 kcal/mol

Physical Properties
Molecular Weight: 300.354 g/mol	logS: -3.81339	SlogP: 3.7005	Reactive groups: 0

Topological Properties
Globularity: 0.0977738	Sterimol/B1: 2.37505	Sterimol/B2: 3.76205	Sterimol/B3: 4.0721
Sterimol/B4: 8.00723	Sterimol/L: 16.9015

Surface and Volume Properties
Accessible surface: 578.271	Positive charged surface: 374.496	Negative charged surface: 203.775	Volume: 296
Hydrophobic surface: 433.51	Hydrophilic surface: 144.761

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03422804
PUBCHEM-ZINC05863302