MMsINC Database Search


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MMsINC code: MMs00572631

Type: Neutral
Formula: C₁₅H₁₇NO₄

SMILES:

O1N=C(C)\C(=C\c2cc(OCC)c(OCC)cc2)\C1=O

InChI:

InChI=1/C15H17NO4/c1-4-18-13-7-6-11(9-14(13)19-5-2)8-12-10(3)16-20-15(12)17/h6-9H,4-5H2,1-3H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.706 kcal/mol

Physical Properties
Molecular Weight: 275.304 g/mol	logS: -4.05165	SlogP: 2.8001	Reactive groups: 0

Topological Properties
Globularity: 0.0384733	Sterimol/B1: 2.5381	Sterimol/B2: 2.78808	Sterimol/B3: 3.30663
Sterimol/B4: 8.96053	Sterimol/L: 14.9609

Surface and Volume Properties
Accessible surface: 531.369	Positive charged surface: 347.112	Negative charged surface: 184.257	Volume: 263.75
Hydrophobic surface: 396.364	Hydrophilic surface: 135.005

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.