MMsINC Database Search


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MMsINC code: MMs00619975

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1ccccc1)c1cc([N+](=O)[O-])c(cc1OC)C=O

InChI:

InChI=1/C15H13NO5/c1-20-14-7-12(9-17)13(16(18)19)8-15(14)21-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6689 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.04988	SlogP: 3.2613	Reactive groups: 1

Topological Properties
Globularity: 0.0659558	Sterimol/B1: 2.43775	Sterimol/B2: 3.57498	Sterimol/B3: 3.66349
Sterimol/B4: 8.99544	Sterimol/L: 15.4988

Surface and Volume Properties
Accessible surface: 520.075	Positive charged surface: 292.572	Negative charged surface: 227.502	Volume: 259.75
Hydrophobic surface: 370.139	Hydrophilic surface: 149.936

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.