MMsINC Database Search


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MMsINC code: MMs03070100

Type: Neutral
Formula: C₁₅H₁₃NO₅

SMILES:

O(Cc1ccccc1)c1ccc(cc1[N+](=O)[O-])CC(O)=O

InChI:

InChI=1/C15H13NO5/c17-15(18)9-12-6-7-14(13(8-12)16(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2,(H,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.246 kcal/mol

Physical Properties
Molecular Weight: 287.271 g/mol	logS: -4.02426	SlogP: 3.06727	Reactive groups: 0

Topological Properties
Globularity: 0.0715351	Sterimol/B1: 3.56998	Sterimol/B2: 3.70897	Sterimol/B3: 3.88885
Sterimol/B4: 5.36051	Sterimol/L: 16.7497

Surface and Volume Properties
Accessible surface: 519.68	Positive charged surface: 273.932	Negative charged surface: 245.748	Volume: 256.625
Hydrophobic surface: 346.229	Hydrophilic surface: 173.451

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

MMs03070101
PUBCHEM-ZINC03750875