MMsINC Database Search


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MMsINC code: MMs00667844

Type: Neutral
Formula: C₂₃H₁₅NO₆

SMILES:

O1c2c(cccc2)C(OC(=O)c2cc([N+](=O)[O-])ccc2)=C(Cc2ccccc2)C1=O

InChI:

InChI=1/C23H15NO6/c25-22(16-9-6-10-17(14-16)24(27)28)30-21-18-11-4-5-12-20(18)29-23(26)19(21)13-15-7-2-1-3-8-15/h1-12,14H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=125.647 kcal/mol

Physical Properties
Molecular Weight: 401.374 g/mol	logS: -7.55028	SlogP: 4.32457	Reactive groups: 0

Topological Properties
Globularity: 0.12015	Sterimol/B1: 2.10476	Sterimol/B2: 2.42145	Sterimol/B3: 5.15126
Sterimol/B4: 10.7852	Sterimol/L: 16.4079

Surface and Volume Properties
Accessible surface: 622.329	Positive charged surface: 285.087	Negative charged surface: 337.242	Volume: 358.375
Hydrophobic surface: 473.538	Hydrophilic surface: 148.791

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.