MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02250839

Type: Neutral
Formula: C₁₂H₁₃NO₃

SMILES:

O(C(=O)C(O)C(C#N)c1ccccc1)CC

InChI:

InChI=1/C12H13NO3/c1-2-16-12(15)11(14)10(8-13)9-6-4-3-5-7-9/h3-7,10-11,14H,2H2,1H3/t10-,11+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6172 kcal/mol

Physical Properties
Molecular Weight: 219.24 g/mol	logS: -2.20468	SlogP: 1.21778	Reactive groups: 0

Topological Properties
Globularity: 0.0624597	Sterimol/B1: 2.99356	Sterimol/B2: 3.02138	Sterimol/B3: 4.64274
Sterimol/B4: 5.19449	Sterimol/L: 14.2464

Surface and Volume Properties
Accessible surface: 445.08	Positive charged surface: 255.509	Negative charged surface: 189.571	Volume: 213.5
Hydrophobic surface: 301.601	Hydrophilic surface: 143.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.