MMsINC Database Search


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MMsINC code: MMs03235417

Type: Neutral
Formula: C₁₄H₁₉NO₄

SMILES:

O(CCCC)c1cc(ccc1OC)\C=C\C(=O)NO

InChI:

InChI=1/C14H19NO4/c1-3-4-9-19-13-10-11(5-7-12(13)18-2)6-8-14(16)15-17/h5-8,10,17H,3-4,9H2,1-2H3,(H,15,16)/b8-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.5059 kcal/mol

Physical Properties
Molecular Weight: 265.309 g/mol	logS: -3.09117	SlogP: 2.3927	Reactive groups: 0

Topological Properties
Globularity: 0.0136102	Sterimol/B1: 2.37871	Sterimol/B2: 2.37965	Sterimol/B3: 2.97542
Sterimol/B4: 8.86328	Sterimol/L: 17.1735

Surface and Volume Properties
Accessible surface: 548.596	Positive charged surface: 374.567	Negative charged surface: 174.029	Volume: 262.625
Hydrophobic surface: 379.609	Hydrophilic surface: 168.987

Pharmacophoric Properties
Hydrogen bond donors: 2	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.