MMsINC Database Search


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MMsINC code: MMs00275045

Type: Ionized
Formula: C₁₄H₁₄NO₃-

SMILES:

Oc1nc2c(cc(cc2)C)c(C)c1CCC(=O)[O-]

InChI:

InChI=1/C14H15NO3/c1-8-3-5-12-11(7-8)9(2)10(14(18)15-12)4-6-13(16)17/h3,5,7H,4,6H2,1-2H3,(H,15,18)(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5888 kcal/mol

Physical Properties
Molecular Weight: 244.27 g/mol	logS: -3.04381	SlogP: 1.23971	Reactive groups: 0

Topological Properties
Globularity: 0.0468817	Sterimol/B1: 2.79648	Sterimol/B2: 3.01466	Sterimol/B3: 3.23069
Sterimol/B4: 6.01352	Sterimol/L: 14.471

Surface and Volume Properties
Accessible surface: 457.207	Positive charged surface: 257.939	Negative charged surface: 194.431	Volume: 235.5
Hydrophobic surface: 292.017	Hydrophilic surface: 165.19

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs00275044
ASINEX-ZINC02568836