MMsINC Database Search


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MMsINC code: MMs02544246

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1cc(ccc1)C(O)=O)c1ccc(cc1[N+](=O)[O-])C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1955 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.43671	SlogP: 3.44682	Reactive groups: 0

Topological Properties
Globularity: 0.0934733	Sterimol/B1: 3.35642	Sterimol/B2: 3.80621	Sterimol/B3: 4.70556
Sterimol/B4: 5.29289	Sterimol/L: 15.9043

Surface and Volume Properties
Accessible surface: 514.385	Positive charged surface: 263.852	Negative charged surface: 250.533	Volume: 256.625
Hydrophobic surface: 336.757	Hydrophilic surface: 177.628

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02544247
OAKWOOD-ZINC02521425