MMsINC Database Search


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MMsINC code: MMs01526174

Type: Neutral
Formula: C₁₇H₁₅NO₃

SMILES:

O(C(=O)c1cc(cc(c1)C)C)c1ccc(cc1OC)C#N

InChI:

InChI=1/C17H15NO3/c1-11-6-12(2)8-14(7-11)17(19)21-15-5-4-13(10-18)9-16(15)20-3/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.4385 kcal/mol

Physical Properties
Molecular Weight: 281.311 g/mol	logS: -4.84809	SlogP: 3.40292	Reactive groups: 0

Topological Properties
Globularity: 0.137503	Sterimol/B1: 2.2943	Sterimol/B2: 3.3151	Sterimol/B3: 5.30873
Sterimol/B4: 6.54688	Sterimol/L: 16.3015

Surface and Volume Properties
Accessible surface: 544.791	Positive charged surface: 330.974	Negative charged surface: 213.817	Volume: 278.5
Hydrophobic surface: 434.693	Hydrophilic surface: 110.098

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.