MMsINC Database Search


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MMsINC code: MMs02462749

Type: Neutral
Formula: C₁₉H₂₁NO₆

SMILES:

O(C)c1cc(ccc1O)CC1(NCCc2c1cc(OC)c(O)c2)C(O)=O

InChI:

InChI=1/C19H21NO6/c1-25-16-7-11(3-4-14(16)21)10-19(18(23)24)13-9-17(26-2)15(22)8-12(13)5-6-20-19/h3-4,7-9,20-22H,5-6,10H2,1-2H3,(H,23,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.213 kcal/mol

Physical Properties
Molecular Weight: 359.378 g/mol	logS: -2.51132	SlogP: 2.09474	Reactive groups: 0

Topological Properties
Globularity: 0.0836261	Sterimol/B1: 3.04454	Sterimol/B2: 3.29728	Sterimol/B3: 4.34524
Sterimol/B4: 8.15646	Sterimol/L: 15.4965

Surface and Volume Properties
Accessible surface: 577.913	Positive charged surface: 426.092	Negative charged surface: 151.822	Volume: 327.25
Hydrophobic surface: 394.006	Hydrophilic surface: 183.907

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.