MMsINC Database Search


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MMsINC code: MMs01974593

Type: Neutral
Formula: C₁₉H₂₀O₄

SMILES:

O(C)c1ccc(OC)cc1\C=C\C(Oc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C19H20O4/c1-13-9-14(2)11-17(10-13)23-19(20)8-5-15-12-16(21-3)6-7-18(15)22-4/h5-12H,1-4H3/b8-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.429 kcal/mol

Physical Properties
Molecular Weight: 312.365 g/mol	logS: -5.05336	SlogP: 3.93944	Reactive groups: 0

Topological Properties
Globularity: 0.067895	Sterimol/B1: 2.40161	Sterimol/B2: 4.57469	Sterimol/B3: 6.64403
Sterimol/B4: 6.65874	Sterimol/L: 16.8607

Surface and Volume Properties
Accessible surface: 611.207	Positive charged surface: 406.26	Negative charged surface: 204.946	Volume: 314.375
Hydrophobic surface: 560.902	Hydrophilic surface: 50.305

Pharmacophoric Properties
Hydrogen bond donors: 0	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.