MMsINC Database Search


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MMsINC code: MMs01618647

Type: Neutral
Formula: C₁₄H₁₅NO₃

SMILES:

O(C(=O)C1CCCC1)c1ccc(cc1OC)C#N

InChI:

InChI=1/C14H15NO3/c1-17-13-8-10(9-15)6-7-12(13)18-14(16)11-4-2-3-5-11/h6-8,11H,2-5H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.5265 kcal/mol

Physical Properties
Molecular Weight: 245.278 g/mol	logS: -3.47165	SlogP: 2.66248	Reactive groups: 0

Topological Properties
Globularity: 0.0695119	Sterimol/B1: 2.29309	Sterimol/B2: 3.29405	Sterimol/B3: 3.54321
Sterimol/B4: 7.17337	Sterimol/L: 15.2301

Surface and Volume Properties
Accessible surface: 480.52	Positive charged surface: 331.362	Negative charged surface: 149.158	Volume: 241.75
Hydrophobic surface: 371.456	Hydrophilic surface: 109.064

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.