MMsINC Database Search


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MMsINC code: MMs01314363

Type: Ionized
Formula: C₁₄H₁₈NO₅-

SMILES:

O(C)c1cc(cc(OC)c1)C(=O)NC(C(C)C)C(=O)[O-]

InChI:

InChI=1/C14H19NO5/c1-8(2)12(14(17)18)15-13(16)9-5-10(19-3)7-11(6-9)20-4/h5-8,12H,1-4H3,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.38 kcal/mol

Physical Properties
Molecular Weight: 280.3 g/mol	logS: -2.61881	SlogP: 0.2081	Reactive groups: 0

Topological Properties
Globularity: 0.0398086	Sterimol/B1: 2.39388	Sterimol/B2: 3.1649	Sterimol/B3: 3.97697
Sterimol/B4: 6.94171	Sterimol/L: 14.3594

Surface and Volume Properties
Accessible surface: 520.736	Positive charged surface: 354.163	Negative charged surface: 166.573	Volume: 267.875
Hydrophobic surface: 362.735	Hydrophilic surface: 158.001

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:

MMs01314362
ENAMINE-ZINC03222711