MMsINC Database Search


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MMsINC code: MMs03254493

Type: Neutral
Formula: C₁₇H₁₉NO₆

SMILES:

Oc1cc(ccc1O)C1C(C(OC)=O)C(=NC(C)=C1C(OC)=O)C

InChI:

InChI=1/C17H19NO6/c1-8-13(16(21)23-3)15(10-5-6-11(19)12(20)7-10)14(9(2)18-8)17(22)24-4/h5-7,13,15,19-20H,1-4H3/t13-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.8894 kcal/mol

Physical Properties
Molecular Weight: 333.34 g/mol	logS: -2.31403	SlogP: 1.8921	Reactive groups: 0

Topological Properties
Globularity: 0.354577	Sterimol/B1: 1.969	Sterimol/B2: 4.25242	Sterimol/B3: 5.34807
Sterimol/B4: 9.48748	Sterimol/L: 13.7538

Surface and Volume Properties
Accessible surface: 569.794	Positive charged surface: 421.398	Negative charged surface: 148.396	Volume: 303.625
Hydrophobic surface: 423.378	Hydrophilic surface: 146.416

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03254496
PUBCHEM-ZINC05385343