MMsINC Database Search


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MMsINC code: MMs03656525

Type: Ionized
Formula: C₁₆H₁₄NO₄-

SMILES:

Oc1c(cc(cc1C)\C=N\c1cc(C(=O)[O-])c(O)cc1)C

InChI:

InChI=1/C16H15NO4/c1-9-5-11(6-10(2)15(9)19)8-17-12-3-4-14(18)13(7-12)16(20)21/h3-8,18-19H,1-2H3,(H,20,21)/p-1/b17-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.376 kcal/mol

Physical Properties
Molecular Weight: 284.291 g/mol	logS: -3.13651	SlogP: 1.82874	Reactive groups: 0

Topological Properties
Globularity: 0.0641213	Sterimol/B1: 2.32279	Sterimol/B2: 3.19173	Sterimol/B3: 4.91397
Sterimol/B4: 7.19746	Sterimol/L: 15.4792

Surface and Volume Properties
Accessible surface: 523.425	Positive charged surface: 288.122	Negative charged surface: 235.303	Volume: 266.375
Hydrophobic surface: 359.223	Hydrophilic surface: 164.202

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

search links for this molecule:

Parent related molecule:

MMs03656524
PUBCHEM-ZINC06281086