MMsINC Database Search


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MMsINC code: MMs03215014

Type: Neutral
Formula: C₁₃H₁₃NO₂

SMILES:

O=C1c2c(NC1=O)cc(cc2)CC=C(C)C

InChI:

InChI=1/C13H13NO2/c1-8(2)3-4-9-5-6-10-11(7-9)14-13(16)12(10)15/h3,5-7H,4H2,1-2H3,(H,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4249 kcal/mol

Physical Properties
Molecular Weight: 215.252 g/mol	logS: -4.17313	SlogP: 2.33007	Reactive groups: 0

Topological Properties
Globularity: 0.109344	Sterimol/B1: 2.35621	Sterimol/B2: 3.0362	Sterimol/B3: 4.7948
Sterimol/B4: 5.27756	Sterimol/L: 13.128

Surface and Volume Properties
Accessible surface: 435.982	Positive charged surface: 258.653	Negative charged surface: 177.329	Volume: 214.25
Hydrophobic surface: 287.726	Hydrophilic surface: 148.256

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.