MMsINC Database Search


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MMsINC code: MMs00608030

Type: Neutral
Formula: C₁₅H₁₁NO₆

SMILES:

O(C(=O)c1ccccc1[N+](=O)[O-])c1c(cccc1OC)C=O

InChI:

InChI=1/C15H11NO6/c1-21-13-8-4-5-10(9-17)14(13)22-15(18)11-6-2-3-7-12(11)16(19)20/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.524 kcal/mol

Physical Properties
Molecular Weight: 301.254 g/mol	logS: -4.34566	SlogP: 2.6351	Reactive groups: 1

Topological Properties
Globularity: 0.0552202	Sterimol/B1: 2.20069	Sterimol/B2: 2.35299	Sterimol/B3: 4.17306
Sterimol/B4: 8.70932	Sterimol/L: 14.1479

Surface and Volume Properties
Accessible surface: 492.627	Positive charged surface: 262.682	Negative charged surface: 229.945	Volume: 259.375
Hydrophobic surface: 347.655	Hydrophilic surface: 144.972

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.