MMsINC Database Search


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MMsINC code: MMs00940941

Type: Ionized
Formula: C₁₃H₁₄NO₄-

SMILES:

O1c2c(N(CC(=O)[O-])C(=O)C1CC)cc(cc2)C

InChI:

InChI=1/C13H15NO4/c1-3-10-13(17)14(7-12(15)16)9-6-8(2)4-5-11(9)18-10/h4-6,10H,3,7H2,1-2H3,(H,15,16)/p-1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4384 kcal/mol

Physical Properties
Molecular Weight: 248.258 g/mol	logS: -2.93939	SlogP: 0.24892	Reactive groups: 0

Topological Properties
Globularity: 0.102424	Sterimol/B1: 2.4801	Sterimol/B2: 3.44936	Sterimol/B3: 4.05866
Sterimol/B4: 6.51114	Sterimol/L: 12.1433

Surface and Volume Properties
Accessible surface: 452.042	Positive charged surface: 260.588	Negative charged surface: 191.453	Volume: 231.375
Hydrophobic surface: 306.321	Hydrophilic surface: 145.721

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00940940
CHEMDIV-ZINC04670161