MMsINC Database Search


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MMsINC code: MMs01244309

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

O(Cc1ccc(cc1)C)C(=O)\C=C\c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H15NO4/c1-13-5-7-15(8-6-13)12-22-17(19)10-9-14-3-2-4-16(11-14)18(20)21/h2-11H,12H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3925 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -5.30448	SlogP: 3.92622	Reactive groups: 0

Topological Properties
Globularity: 0.0297256	Sterimol/B1: 3.35267	Sterimol/B2: 3.61684	Sterimol/B3: 3.61852
Sterimol/B4: 5.56714	Sterimol/L: 19.7476

Surface and Volume Properties
Accessible surface: 570.289	Positive charged surface: 270.495	Negative charged surface: 299.793	Volume: 282.75
Hydrophobic surface: 440.597	Hydrophilic surface: 129.692

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.