MMsINC Database Search


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MMsINC code: MMs02500297

Type: Neutral
Formula: C₁₉H₂₀O₅

SMILES:

OC1Cc2cc(-c3cc(CC(O)CCC1=O)ccc3O)c(O)cc2

InChI:

InChI=1/C19H20O5/c20-13-3-6-18(23)19(24)10-12-2-5-17(22)15(9-12)14-8-11(7-13)1-4-16(14)21/h1-2,4-5,8-9,13,19-22,24H,3,6-7,10H2/t13-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.579 kcal/mol

Physical Properties
Molecular Weight: 328.364 g/mol	logS: -3.31622	SlogP: 1.93444	Reactive groups: 0

Topological Properties
Globularity: 0.0879121	Sterimol/B1: 3.24792	Sterimol/B2: 3.30606	Sterimol/B3: 4.86579
Sterimol/B4: 6.64721	Sterimol/L: 12.0757

Surface and Volume Properties
Accessible surface: 506.466	Positive charged surface: 306.419	Negative charged surface: 190.111	Volume: 303.75
Hydrophobic surface: 327.467	Hydrophilic surface: 178.999

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.