MMsINC Database Search


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MMsINC code: MMs00479899

Type: Neutral
Formula: C₁₈H₁₂N₂O₅

SMILES:

O=C1n2c3c(cccc3c3c2cccc3)C(CC(OC)=O)=C1[N+](=O)[O-]

InChI:

InChI=1/C18H12N2O5/c1-25-15(21)9-13-12-7-4-6-11-10-5-2-3-8-14(10)19(16(11)12)18(22)17(13)20(23)24/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.2116 kcal/mol

Physical Properties
Molecular Weight: 336.303 g/mol	logS: -5.55694	SlogP: 2.9992	Reactive groups: 1

Topological Properties
Globularity: 0.0629608	Sterimol/B1: 2.11844	Sterimol/B2: 4.65957	Sterimol/B3: 5.45115
Sterimol/B4: 5.84181	Sterimol/L: 16.0542

Surface and Volume Properties
Accessible surface: 522.335	Positive charged surface: 271.617	Negative charged surface: 239.296	Volume: 286.5
Hydrophobic surface: 392.482	Hydrophilic surface: 129.853

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.