MMsINC Database Search


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MMsINC code: MMs01659249

Type: Neutral
Formula: C₁₅H₁₅NO₃

SMILES:

O(C(=O)c1ccc(cc1)CC)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C15H15NO3/c1-2-11-5-7-12(8-6-11)15(18)19-10-14(17)13-4-3-9-16-13/h3-9,16H,2,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1637 kcal/mol

Physical Properties
Molecular Weight: 257.289 g/mol	logS: -3.45114	SlogP: 2.61677	Reactive groups: 0

Topological Properties
Globularity: 0.0151319	Sterimol/B1: 2.07406	Sterimol/B2: 3.31369	Sterimol/B3: 3.47662
Sterimol/B4: 4.85796	Sterimol/L: 17.9449

Surface and Volume Properties
Accessible surface: 514.186	Positive charged surface: 290.22	Negative charged surface: 223.966	Volume: 254.5
Hydrophobic surface: 364.198	Hydrophilic surface: 149.988

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.