MMsINC Database Search


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MMsINC code: MMs03422697

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(C)c1cc(OCC)cc(O)c1C(=O)\C=C\c1ccc(OC)cc1

InChI:

InChI=1/C19H20O5/c1-4-24-15-11-17(21)19(18(12-15)23-3)16(20)10-7-13-5-8-14(22-2)9-6-13/h5-12,21H,4H2,1-3H3/b10-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.588 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.07991	SlogP: 3.7042	Reactive groups: 1

Topological Properties
Globularity: 0.101499	Sterimol/B1: 2.61961	Sterimol/B2: 4.22392	Sterimol/B3: 5.17268
Sterimol/B4: 6.68884	Sterimol/L: 18.6028

Surface and Volume Properties
Accessible surface: 628.85	Positive charged surface: 432.862	Negative charged surface: 195.989	Volume: 319.125
Hydrophobic surface: 512.41	Hydrophilic surface: 116.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.