MMsINC Database Search


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MMsINC code: MMs02991768

Type: Neutral
Formula: C₁₄H₁₃NO₃

SMILES:

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

InChI:

InChI=1/C14H13NO3/c1-2-18-14(17)12(10-15)13(16)9-8-11-6-4-3-5-7-11/h3-9,12H,2H2,1H3/b9-8+/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4978 kcal/mol

Physical Properties
Molecular Weight: 243.262 g/mol	logS: -3.06484	SlogP: 1.97178	Reactive groups: 1

Topological Properties
Globularity: 0.0302093	Sterimol/B1: 2.41724	Sterimol/B2: 3.56704	Sterimol/B3: 4.2172
Sterimol/B4: 5.15718	Sterimol/L: 17.1269

Surface and Volume Properties
Accessible surface: 504.562	Positive charged surface: 273.417	Negative charged surface: 231.145	Volume: 238.5
Hydrophobic surface: 352.653	Hydrophilic surface: 151.909

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

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.