MMsINC Database Search


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MMsINC code: MMs01357007

Type: Neutral
Formula: C₁₉H₁₅NO₃

SMILES:

O(C(c1ccccc1)c1ccccc1)C(=O)c1ccc[n+]([O-])c1

InChI:

InChI=1/C19H15NO3/c21-19(17-12-7-13-20(22)14-17)23-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-14,18H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3891 kcal/mol

Physical Properties
Molecular Weight: 305.333 g/mol	logS: -4.37756	SlogP: 3.3619	Reactive groups: 0

Topological Properties
Globularity: 0.182887	Sterimol/B1: 2.28884	Sterimol/B2: 3.99983	Sterimol/B3: 4.04037
Sterimol/B4: 9.20911	Sterimol/L: 13.7453

Surface and Volume Properties
Accessible surface: 554.042	Positive charged surface: 257.93	Negative charged surface: 296.112	Volume: 294.875
Hydrophobic surface: 480.434	Hydrophilic surface: 73.608

Pharmacophoric Properties
Hydrogen bond donors: 0	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.