MMsINC Database Search


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MMsINC code: MMs03810137

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(Cc1ccc(cc1)C(OC)=O)c1ccc(cc1)/C(=N/O)/CC

InChI:

InChI=1/C18H19NO4/c1-3-17(19-21)14-8-10-16(11-9-14)23-12-13-4-6-15(7-5-13)18(20)22-2/h4-11,21H,3,12H2,1-2H3/b19-17-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.512 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -3.91415	SlogP: 3.9069	Reactive groups: 0

Topological Properties
Globularity: 0.0325417	Sterimol/B1: 2.83754	Sterimol/B2: 3.16595	Sterimol/B3: 3.87536
Sterimol/B4: 5.28639	Sterimol/L: 20.4873

Surface and Volume Properties
Accessible surface: 604.291	Positive charged surface: 402.588	Negative charged surface: 201.703	Volume: 306.75
Hydrophobic surface: 467.521	Hydrophilic surface: 136.77

Pharmacophoric Properties
Hydrogen bond donors: 1	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.