MMsINC Database Search


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MMsINC code: MMs01192024

Type: Tautomer
Formula: C₁₃H₁₄NO₃-

SMILES:

O(CC)c1c2cc(n(c2ccc1)CC)C(=O)[O-]

InChI:

InChI=1/C13H15NO3/c1-3-14-10-6-5-7-12(17-4-2)9(10)8-11(14)13(15)16/h5-8H,3-4H2,1-2H3,(H,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1679 kcal/mol

Physical Properties
Molecular Weight: 232.259 g/mol	logS: -2.65636	SlogP: 1.6898	Reactive groups: 0

Topological Properties
Globularity: 0.0381439	Sterimol/B1: 2.10749	Sterimol/B2: 3.42263	Sterimol/B3: 4.64502
Sterimol/B4: 6.17007	Sterimol/L: 13.9797

Surface and Volume Properties
Accessible surface: 451.457	Positive charged surface: 271.864	Negative charged surface: 173.957	Volume: 227.125
Hydrophobic surface: 323.229	Hydrophilic surface: 128.228

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:

MMs01192023
COMGENEX-ZINC06712679