MMsINC Database Search


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MMsINC code: MMs02339959

Type: Neutral
Formula: C₁₉H₁₈O₄

SMILES:

O1c2c(ccc(O)c2)C(CCC)=C(c2ccc(OC)cc2)C1=O

InChI:

InChI=1/C19H18O4/c1-3-4-16-15-10-7-13(20)11-17(15)23-19(21)18(16)12-5-8-14(22-2)9-6-12/h5-11,20H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.766 kcal/mol

Physical Properties
Molecular Weight: 310.349 g/mol	logS: -5.59776	SlogP: 4.0307	Reactive groups: 0

Topological Properties
Globularity: 0.0533612	Sterimol/B1: 2.18527	Sterimol/B2: 3.06311	Sterimol/B3: 3.22615
Sterimol/B4: 8.34795	Sterimol/L: 16.8823

Surface and Volume Properties
Accessible surface: 540.085	Positive charged surface: 340.084	Negative charged surface: 200.001	Volume: 300.375
Hydrophobic surface: 399.814	Hydrophilic surface: 140.271

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.