MMsINC Database Search


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MMsINC code: MMs00089461

Type: Ionized
Formula: C₁₄H₁₄NO₄-

SMILES:

Oc1cc(NC(=O)C2CC=CCC2C(=O)[O-])ccc1

InChI:

InChI=1/C14H15NO4/c16-10-5-3-4-9(8-10)15-13(17)11-6-1-2-7-12(11)14(18)19/h1-5,8,11-12,16H,6-7H2,(H,15,17)(H,18,19)/p-1/t11-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.509 kcal/mol

Physical Properties
Molecular Weight: 260.269 g/mol	logS: -1.41277	SlogP: 0.663	Reactive groups: 0

Topological Properties
Globularity: 0.0989358	Sterimol/B1: 2.48724	Sterimol/B2: 3.28753	Sterimol/B3: 3.91725
Sterimol/B4: 6.91998	Sterimol/L: 12.9564

Surface and Volume Properties
Accessible surface: 457.467	Positive charged surface: 262.89	Negative charged surface: 194.577	Volume: 239
Hydrophobic surface: 295.724	Hydrophilic surface: 161.743

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

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:

MMs00089460
ASINEX-ZINC00194277