MMsINC Database Search


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MMsINC code: MMs01324071

Type: Neutral
Formula: C₂₀H₁₅NO₃

SMILES:

O(C(C(=O)c1ccccc1)c1ccccc1)C(=O)c1ncccc1

InChI:

InChI=1/C20H15NO3/c22-18(15-9-3-1-4-10-15)19(16-11-5-2-6-12-16)24-20(23)17-13-7-8-14-21-17/h1-14,19H/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.024 kcal/mol

Physical Properties
Molecular Weight: 317.344 g/mol	logS: -4.52854	SlogP: 3.9581	Reactive groups: 0

Topological Properties
Globularity: 0.133539	Sterimol/B1: 2.53703	Sterimol/B2: 3.27787	Sterimol/B3: 4.28038
Sterimol/B4: 8.24304	Sterimol/L: 16.2384

Surface and Volume Properties
Accessible surface: 578.955	Positive charged surface: 315.709	Negative charged surface: 263.246	Volume: 306.5
Hydrophobic surface: 501.873	Hydrophilic surface: 77.082

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.