MMsINC Database Search


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MMsINC code: MMs00436132

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1CC(C2(O)c3c(NC2=O)cccc3)C(=O)c2c1cc(OC)cc2

InChI:

InChI=1/C18H15NO5/c1-23-10-6-7-11-15(8-10)24-9-13(16(11)20)18(22)12-4-2-3-5-14(12)19-17(18)21/h2-8,13,22H,9H2,1H3,(H,19,21)/t13-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.926 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -3.61216	SlogP: 2.0379	Reactive groups: 0

Topological Properties
Globularity: 0.0762555	Sterimol/B1: 2.41357	Sterimol/B2: 3.85943	Sterimol/B3: 4.95451
Sterimol/B4: 5.15285	Sterimol/L: 16.3814

Surface and Volume Properties
Accessible surface: 519.261	Positive charged surface: 339.133	Negative charged surface: 180.128	Volume: 285.875
Hydrophobic surface: 386.461	Hydrophilic surface: 132.8

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: no related molecules available.