MMsINC Database Search


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MMsINC code: MMs00522019

Type: Neutral
Formula: C₂₁H₁₅NO₄

SMILES:

O1c2cc([N+](=O)[O-])ccc2C=Cc2c1cc(OCc1ccccc1)cc2

InChI:

InChI=1/C21H15NO4/c23-22(24)18-10-8-16-6-7-17-9-11-19(13-21(17)26-20(16)12-18)25-14-15-4-2-1-3-5-15/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.368 kcal/mol

Physical Properties
Molecular Weight: 345.354 g/mol	logS: -6.37788	SlogP: 5.7163	Reactive groups: 0

Topological Properties
Globularity: 0.0459869	Sterimol/B1: 3.28083	Sterimol/B2: 3.47991	Sterimol/B3: 4.52136
Sterimol/B4: 6.70944	Sterimol/L: 17.1005

Surface and Volume Properties
Accessible surface: 599.76	Positive charged surface: 297.962	Negative charged surface: 301.798	Volume: 317.5
Hydrophobic surface: 510.512	Hydrophilic surface: 89.248

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.