MMsINC Database Search


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MMsINC code: MMs00376349

Type: Ionized
Formula: C₁₄H₂₀NO₄+

SMILES:

Oc1cc(O)ccc1C(O\C=C\C[NH+](CC)CC)=O

InChI:

InChI=1/C14H19NO4/c1-3-15(4-2)8-5-9-19-14(18)12-7-6-11(16)10-13(12)17/h5-7,9-10,16-17H,3-4,8H2,1-2H3/p+1/b9-5+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.442 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -1.75167	SlogP: 0.693	Reactive groups: 0

Topological Properties
Globularity: 0.0745187	Sterimol/B1: 2.43669	Sterimol/B2: 2.72722	Sterimol/B3: 4.8918
Sterimol/B4: 5.56763	Sterimol/L: 17.0106

Surface and Volume Properties
Accessible surface: 533.578	Positive charged surface: 353.449	Negative charged surface: 180.129	Volume: 268.125
Hydrophobic surface: 346.435	Hydrophilic surface: 187.143

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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:

MMs00376348
ASINEX-ZINC04837750