MMsINC Database Search


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MMsINC code: MMs00548952

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

O1N=C(C)\C(=C\c2ccccc2OCC=C)\C1=O

InChI:

InChI=1/C14H13NO3/c1-3-8-17-13-7-5-4-6-11(13)9-12-10(2)15-18-14(12)16/h3-7,9H,1,8H2,2H3/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.673 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.84308	SlogP: 2.5675	Reactive groups: 0

Topological Properties
Globularity: 0.0535527	Sterimol/B1: 2.33157	Sterimol/B2: 2.55094	Sterimol/B3: 3.63859
Sterimol/B4: 8.34257	Sterimol/L: 13.0016

Surface and Volume Properties
Accessible surface: 474.171	Positive charged surface: 266.577	Negative charged surface: 207.594	Volume: 233.875
Hydrophobic surface: 338.908	Hydrophilic surface: 135.263

Pharmacophoric Properties
Hydrogen bond donors: 0	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.