MMsINC Database Search


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MMsINC code: MMs03613765

Type: Neutral
Formula: C₁₆H₁₅NO₄

SMILES:

O1C(C)=C(C(OCC)=O)C(C(C#N)=C1O)c1ccccc1

InChI:

InChI=1/C16H15NO4/c1-3-20-16(19)13-10(2)21-15(18)12(9-17)14(13)11-7-5-4-6-8-11/h4-8,14,18H,3H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4641 kcal/mol

Physical Properties
Molecular Weight: 285.299 g/mol	logS: -3.7309	SlogP: 2.93068	Reactive groups: 0

Topological Properties
Globularity: 0.237644	Sterimol/B1: 3.99502	Sterimol/B2: 4.18569	Sterimol/B3: 5.66853
Sterimol/B4: 5.69424	Sterimol/L: 13.3723

Surface and Volume Properties
Accessible surface: 514.23	Positive charged surface: 300.135	Negative charged surface: 214.095	Volume: 270.75
Hydrophobic surface: 349.621	Hydrophilic surface: 164.609

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.