MMsINC Database Search


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MMsINC code: MMs02584512

Type: Neutral
Formula: C₂₃H₁₅NO₄

SMILES:

o1c(ccc1\C=C\C(=O)c1cc2c(cc1)cccc2)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C23H15NO4/c25-22(19-6-5-16-3-1-2-4-18(16)15-19)13-11-21-12-14-23(28-21)17-7-9-20(10-8-17)24(26)27/h1-15H/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.842 kcal/mol

Physical Properties
Molecular Weight: 369.376 g/mol	logS: -8.77837	SlogP: 5.9041	Reactive groups: 1

Topological Properties
Globularity: 1.95118e-07	Sterimol/B1: 2.09998	Sterimol/B2: 2.1009	Sterimol/B3: 3.92823
Sterimol/B4: 7.97134	Sterimol/L: 20.3731

Surface and Volume Properties
Accessible surface: 643.357	Positive charged surface: 275.498	Negative charged surface: 356.788	Volume: 346.5
Hydrophobic surface: 524.823	Hydrophilic surface: 118.534

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.