MMsINC Database Search


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MMsINC code: MMs03315342

Type: Ionized
Formula: C₁₅H₁₂NO₄-

SMILES:

O(C(=O)c1ccccc1C(=O)[O-])CCc1ncccc1

InChI:

InChI=1/C15H13NO4/c17-14(18)12-6-1-2-7-13(12)15(19)20-10-8-11-5-3-4-9-16-11/h1-7,9H,8,10H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.2606 kcal/mol

Physical Properties
Molecular Weight: 270.264 g/mol	logS: -2.72061	SlogP: 0.84457	Reactive groups: 0

Topological Properties
Globularity: 0.0321001	Sterimol/B1: 2.70229	Sterimol/B2: 3.54433	Sterimol/B3: 4.27664
Sterimol/B4: 5.76084	Sterimol/L: 16.2385

Surface and Volume Properties
Accessible surface: 509.493	Positive charged surface: 276.12	Negative charged surface: 233.373	Volume: 252.75
Hydrophobic surface: 389.272	Hydrophilic surface: 120.221

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

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Parent related molecule:

MMs03315341
PUBCHEM-ZINC05589382