MMsINC Database Search


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MMsINC code: MMs01578202

Type: Neutral
Formula: C₂₀H₁₅NO₄

SMILES:

O(C(=O)c1ccccc1C(=O)c1ccccc1)CC(=O)c1[nH]ccc1

InChI:

InChI=1/C20H15NO4/c22-18(17-11-6-12-21-17)13-25-20(24)16-10-5-4-9-15(16)19(23)14-7-2-1-3-8-14/h1-12,21H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4532 kcal/mol

Physical Properties
Molecular Weight: 333.343 g/mol	logS: -4.53481	SlogP: 3.2854	Reactive groups: 0

Topological Properties
Globularity: 0.0774339	Sterimol/B1: 2.61458	Sterimol/B2: 3.07068	Sterimol/B3: 5.4364
Sterimol/B4: 9.78836	Sterimol/L: 15.5955

Surface and Volume Properties
Accessible surface: 592.163	Positive charged surface: 306.549	Negative charged surface: 285.614	Volume: 315.375
Hydrophobic surface: 452.982	Hydrophilic surface: 139.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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.