MMsINC Database Search


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MMsINC code: MMs03341780

Type: Neutral
Formula: C₁₈H₁₉NO₄

SMILES:

O(C)c1ccc(cc1)C\C(=N/C(OC)=O)\c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.616 kcal/mol

Physical Properties
Molecular Weight: 313.353 g/mol	logS: -4.17882	SlogP: 3.50197	Reactive groups: 0

Topological Properties
Globularity: 0.0866228	Sterimol/B1: 3.84749	Sterimol/B2: 3.90816	Sterimol/B3: 4.47749
Sterimol/B4: 6.57447	Sterimol/L: 18.3916

Surface and Volume Properties
Accessible surface: 590.572	Positive charged surface: 449.519	Negative charged surface: 141.054	Volume: 305.5
Hydrophobic surface: 537.23	Hydrophilic surface: 53.342

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.