MMsINC Database Search


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MMsINC code: MMs01305479

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

O(CC(=O)NC(C(C)C)C(=O)[O-])c1cc(OC)ccc1

InChI:

InChI=1/C14H19NO5/c1-9(2)13(14(17)18)15-12(16)8-20-11-6-4-5-10(7-11)19-3/h4-7,9,13H,8H2,1-3H3,(H,15,16)(H,17,18)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4762 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.64525	SlogP: -0.0353	Reactive groups: 0

Topological Properties
Globularity: 0.0414504	Sterimol/B1: 2.21789	Sterimol/B2: 3.41612	Sterimol/B3: 3.94551
Sterimol/B4: 5.73526	Sterimol/L: 17.0233

Surface and Volume Properties
Accessible surface: 541.606	Positive charged surface: 345.507	Negative charged surface: 196.099	Volume: 269.625
Hydrophobic surface: 377.677	Hydrophilic surface: 163.929

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs01305478
ENAMINE-ZINC03204734