MMsINC Database Search


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MMsINC code: MMs02702867

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(C)c1cc(cc(CC=C)c1O)\C=C(\C#N)/C(OCC)=O

InChI:

InChI=1/C16H17NO4/c1-4-6-12-7-11(9-14(20-3)15(12)18)8-13(10-17)16(19)21-5-2/h4,7-9,18H,1,5-6H2,2-3H3/b13-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8182 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.83319	SlogP: 2.59935	Reactive groups: 0

Topological Properties
Globularity: 0.0516001	Sterimol/B1: 3.30626	Sterimol/B2: 3.89579	Sterimol/B3: 5.63828
Sterimol/B4: 6.3711	Sterimol/L: 15.3517

Surface and Volume Properties
Accessible surface: 561.832	Positive charged surface: 375.444	Negative charged surface: 186.388	Volume: 283.5
Hydrophobic surface: 349.556	Hydrophilic surface: 212.276

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.