MMsINC Database Search


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MMsINC code: MMs02229472

Type: Ionized
Formula: C₁₃H₁₂NO₃-

SMILES:

O=C(n1cc(c2c1cccc2)CCC(=O)[O-])C

InChI:

InChI=1/C13H13NO3/c1-9(15)14-8-10(6-7-13(16)17)11-4-2-3-5-12(11)14/h2-5,8H,6-7H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0019 kcal/mol

Physical Properties
Molecular Weight: 230.243 g/mol	logS: -2.1367	SlogP: 0.98387	Reactive groups: 0

Topological Properties
Globularity: 0.0631505	Sterimol/B1: 1.969	Sterimol/B2: 2.98709	Sterimol/B3: 3.10666
Sterimol/B4: 8.47054	Sterimol/L: 12.5617

Surface and Volume Properties
Accessible surface: 445.012	Positive charged surface: 228.329	Negative charged surface: 211.976	Volume: 218.5
Hydrophobic surface: 295.926	Hydrophilic surface: 149.086

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02229471
NCID-ZINC01568712