MMsINC Database Search


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MMsINC code: MMs01886652

Type: Ionized
Formula: C₁₅H₁₆NO₄-

SMILES:

Oc1cc(N\C=C\2/CCCC(C)C/2=O)ccc1C(=O)[O-]

InChI:

InChI=1/C15H17NO4/c1-9-3-2-4-10(14(9)18)8-16-11-5-6-12(15(19)20)13(17)7-11/h5-9,16-17H,2-4H2,1H3,(H,19,20)/p-1/b10-8-/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.8589 kcal/mol

Physical Properties
Molecular Weight: 274.296 g/mol	logS: -2.49419	SlogP: 1.4406	Reactive groups: 1

Topological Properties
Globularity: 0.0241176	Sterimol/B1: 2.31706	Sterimol/B2: 2.83041	Sterimol/B3: 3.25918
Sterimol/B4: 6.45261	Sterimol/L: 15.5876

Surface and Volume Properties
Accessible surface: 500.623	Positive charged surface: 286.348	Negative charged surface: 214.275	Volume: 257.5
Hydrophobic surface: 336.459	Hydrophilic surface: 164.164

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01886650
IBS-ZINC04516834