MMsINC Database Search


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MMsINC code: MMs00430437

Type: Ionized
Formula: C₁₅H₁₄NO₄-

SMILES:

o1c(ccc1C)CCC(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C15H15NO4/c1-10-6-7-11(20-10)8-9-14(17)16-13-5-3-2-4-12(13)15(18)19/h2-7H,8-9H2,1H3,(H,16,17)(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=12.8331 kcal/mol

Physical Properties
Molecular Weight: 272.28 g/mol	logS: -3.59307	SlogP: 1.52279	Reactive groups: 0

Topological Properties
Globularity: 0.0458304	Sterimol/B1: 2.36259	Sterimol/B2: 4.19847	Sterimol/B3: 5.03644
Sterimol/B4: 5.3388	Sterimol/L: 16.9096

Surface and Volume Properties
Accessible surface: 517.593	Positive charged surface: 281.431	Negative charged surface: 236.162	Volume: 256.75
Hydrophobic surface: 399.027	Hydrophilic surface: 118.566

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00430436
ASINEX-ZINC05001296