MMsINC Database Search


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MMsINC code: MMs00351860

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O(C(=O)c1nc2c(cc1)cccc2)C(C(=O)c1ccccc1)C

InChI:

InChI=1/C19H15NO3/c1-13(18(21)15-8-3-2-4-9-15)23-19(22)17-12-11-14-7-5-6-10-16(14)20-17/h2-13H,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.0879 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.93453	SlogP: 3.663	Reactive groups: 0

Topological Properties
Globularity: 0.0339515	Sterimol/B1: 2.21565	Sterimol/B2: 3.40473	Sterimol/B3: 4.65202
Sterimol/B4: 5.57112	Sterimol/L: 18.2167

Surface and Volume Properties
Accessible surface: 566.705	Positive charged surface: 292.715	Negative charged surface: 268.811	Volume: 295.875
Hydrophobic surface: 455.598	Hydrophilic surface: 111.107

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.