MMsINC Database Search


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MMsINC code: MMs00063766

Type: Neutral
Formula: C₁₉H₂₃NO₅

SMILES:

Oc1ccc(cc1)C1C(C(OCC)=O)C(=NC(C)=C1C(OCC)=O)C

InChI:

InChI=1/C19H23NO5/c1-5-24-18(22)15-11(3)20-12(4)16(19(23)25-6-2)17(15)13-7-9-14(21)10-8-13/h7-10,15,17,21H,5-6H2,1-4H3/t15-,17+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.074 kcal/mol

Physical Properties
Molecular Weight: 345.395 g/mol	logS: -3.3304	SlogP: 2.9667	Reactive groups: 0

Topological Properties
Globularity: 0.285758	Sterimol/B1: 2.70697	Sterimol/B2: 5.66139	Sterimol/B3: 6.78806
Sterimol/B4: 6.79735	Sterimol/L: 13.9236

Surface and Volume Properties
Accessible surface: 610.689	Positive charged surface: 422.911	Negative charged surface: 187.778	Volume: 333.5
Hydrophobic surface: 465.322	Hydrophilic surface: 145.367

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00063768
ASINEX-ZINC00044860