MMsINC Database Search


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MMsINC code: MMs01083123

Type: Ionized
Formula: C₁₁H₁₄NO₅-

SMILES:

O(C)c1c(OC)cc(cc1OC)C(N)C(=O)[O-]

InChI:

InChI=1/C11H15NO5/c1-15-7-4-6(9(12)11(13)14)5-8(16-2)10(7)17-3/h4-5,9H,12H2,1-3H3,(H,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0576 kcal/mol

Physical Properties
Molecular Weight: 240.235 g/mol	logS: -1.45723	SlogP: -0.4424	Reactive groups: 0

Topological Properties
Globularity: 0.125321	Sterimol/B1: 1.969	Sterimol/B2: 3.11582	Sterimol/B3: 4.02853
Sterimol/B4: 8.9333	Sterimol/L: 12.0746

Surface and Volume Properties
Accessible surface: 452.407	Positive charged surface: 337.41	Negative charged surface: 114.997	Volume: 220.625
Hydrophobic surface: 303.34	Hydrophilic surface: 149.067

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01083122
CHEMSTAR-ZINC03097988