MMsINC Database Search


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MMsINC code: MMs00094190

Type: Neutral
Formula: C₁₈H₁₅NO₅

SMILES:

O1C(=Nc2c(cc(OC(=O)C)cc2)C1=O)c1cc(OCC)ccc1

InChI:

InChI=1/C18H15NO5/c1-3-22-13-6-4-5-12(9-13)17-19-16-8-7-14(23-11(2)20)10-15(16)18(21)24-17/h4-10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.9402 kcal/mol

Physical Properties
Molecular Weight: 325.32 g/mol	logS: -5.24627	SlogP: 3.2593	Reactive groups: 0

Topological Properties
Globularity: 0.0114913	Sterimol/B1: 2.52488	Sterimol/B2: 2.55847	Sterimol/B3: 3.32676
Sterimol/B4: 6.51805	Sterimol/L: 19.8855

Surface and Volume Properties
Accessible surface: 591.123	Positive charged surface: 348.018	Negative charged surface: 243.105	Volume: 298
Hydrophobic surface: 445.894	Hydrophilic surface: 145.229

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

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.