MMsINC Database Search


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MMsINC code: MMs01115118

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1\C=C\1/C(C(OC)=O)=C(N(CC=C)C/1=O)C

InChI:

InChI=1/C17H17NO4/c1-4-9-18-11(2)15(17(21)22-3)13(16(18)20)10-12-7-5-6-8-14(12)19/h4-8,10,19H,1,9H2,2-3H3/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.2384 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.22004	SlogP: 2.2508	Reactive groups: 0

Topological Properties
Globularity: 0.102776	Sterimol/B1: 3.03866	Sterimol/B2: 4.11294	Sterimol/B3: 6.26562
Sterimol/B4: 6.67837	Sterimol/L: 12.6885

Surface and Volume Properties
Accessible surface: 542.547	Positive charged surface: 353.547	Negative charged surface: 189	Volume: 288.75
Hydrophobic surface: 397.368	Hydrophilic surface: 145.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.