MMsINC Database Search


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MMsINC code: MMs00424356

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O(CCCC(=O)[O-])c1c2ncccc2ccc1

InChI:

InChI=1/C13H13NO3/c15-12(16)7-3-9-17-11-6-1-4-10-5-2-8-14-13(10)11/h1-2,4-6,8H,3,7,9H2,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5786 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.36378	SlogP: 1.1437	Reactive groups: 0

Topological Properties
Globularity: 0.0134033	Sterimol/B1: 2.38331	Sterimol/B2: 2.3842	Sterimol/B3: 2.57158
Sterimol/B4: 7.41744	Sterimol/L: 15.1291

Surface and Volume Properties
Accessible surface: 460.157	Positive charged surface: 274.996	Negative charged surface: 179.626	Volume: 221
Hydrophobic surface: 340.145	Hydrophilic surface: 120.012

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:

MMs00424355
ASINEX-ZINC04988441