MMsINC Database Search


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MMsINC code: MMs02250195

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

O(CC)C(=O)/C(/OC(=O)C)=C/1\C=C(CCC\1)C(=O)c1ccccc1

InChI:

InChI=1/C19H20O5/c1-3-23-19(22)18(24-13(2)20)16-11-7-10-15(12-16)17(21)14-8-5-4-6-9-14/h4-6,8-9,12H,3,7,10-11H2,1-2H3/b18-16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2749 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -4.27344	SlogP: 3.3599	Reactive groups: 1

Topological Properties
Globularity: 0.0288803	Sterimol/B1: 2.51296	Sterimol/B2: 3.59448	Sterimol/B3: 3.86705
Sterimol/B4: 6.23943	Sterimol/L: 18.3519

Surface and Volume Properties
Accessible surface: 596.627	Positive charged surface: 368.596	Negative charged surface: 228.031	Volume: 318
Hydrophobic surface: 483.42	Hydrophilic surface: 113.207

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.