MMsINC Database Search


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MMsINC code: MMs03070101

Type: Ionized
Formula: C₁₅H₁₂NO₅-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7585 kcal/mol

Physical Properties
Molecular Weight: 286.263 g/mol	logS: -4.28471	SlogP: 1.73257	Reactive groups: 0

Topological Properties
Globularity: 0.0422466	Sterimol/B1: 3.49546	Sterimol/B2: 3.90973	Sterimol/B3: 4.23286
Sterimol/B4: 4.25384	Sterimol/L: 15.7259

Surface and Volume Properties
Accessible surface: 512.566	Positive charged surface: 230.065	Negative charged surface: 282.501	Volume: 259.5
Hydrophobic surface: 343.396	Hydrophilic surface: 169.17

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03070100
PUBCHEM-ZINC03750875