MMsINC Database Search


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MMsINC code: MMs03203029

Type: Tautomer
Formula: C₁₄H₁₇NO₅

SMILES:

Oc1ccc(cc1)C(N\C(=C\C(OCC)=O)\C)C(O)=O

InChI:

InChI=1/C14H17NO5/c1-3-20-12(17)8-9(2)15-13(14(18)19)10-4-6-11(16)7-5-10/h4-8,13,15-16H,3H2,1-2H3,(H,18,19)/b9-8+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.5421 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.07338	SlogP: 1.6699	Reactive groups: 0

Topological Properties
Globularity: 0.062009	Sterimol/B1: 2.9543	Sterimol/B2: 3.5377	Sterimol/B3: 3.68243
Sterimol/B4: 6.08245	Sterimol/L: 17.0754

Surface and Volume Properties
Accessible surface: 525.031	Positive charged surface: 328.121	Negative charged surface: 196.91	Volume: 258.5
Hydrophobic surface: 333.974	Hydrophilic surface: 191.057

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	Acid groups: 0	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:

MMs03203028
PUBCHEM-ZINC05114790