MMsINC Database Search


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MMsINC code: MMs00453622

Type: Ionized
Formula: C₁₂H₁₄NO₄-

SMILES:

O(C)c1cc2CC(CNc2cc1OC)C(=O)[O-]

InChI:

InChI=1/C12H15NO4/c1-16-10-4-7-3-8(12(14)15)6-13-9(7)5-11(10)17-2/h4-5,8,13H,3,6H2,1-2H3,(H,14,15)/p-1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.4317 kcal/mol

Physical Properties
Molecular Weight: 236.247 g/mol	logS: -1.47874	SlogP: 0.03787	Reactive groups: 0

Topological Properties
Globularity: 0.0385213	Sterimol/B1: 1.969	Sterimol/B2: 2.79033	Sterimol/B3: 3.03981
Sterimol/B4: 7.38875	Sterimol/L: 13.2069

Surface and Volume Properties
Accessible surface: 446.181	Positive charged surface: 334.833	Negative charged surface: 111.348	Volume: 220.125
Hydrophobic surface: 316.835	Hydrophilic surface: 129.346

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs00453621
AURORAFEINCHEMIE-ZINC02506822