MMsINC Database Search


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MMsINC code: MMs00337210

Type: Tautomer
Formula: C₁₇H₁₅NO₅

SMILES:

o1cccc1C\1NC(=O)C(=O)/C/1=C(/O)\c1ccc(OCC)cc1

InChI:

InChI=1/C17H15NO5/c1-2-22-11-7-5-10(6-8-11)15(19)13-14(12-4-3-9-23-12)18-17(21)16(13)20/h3-9,14,19H,2H2,1H3,(H,18,21)/b15-13-/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3005 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -4.09775	SlogP: 2.4831	Reactive groups: 1

Topological Properties
Globularity: 0.121587	Sterimol/B1: 3.60884	Sterimol/B2: 4.14595	Sterimol/B3: 4.55095
Sterimol/B4: 5.11078	Sterimol/L: 15.9079

Surface and Volume Properties
Accessible surface: 525.097	Positive charged surface: 300.992	Negative charged surface: 224.104	Volume: 283.75
Hydrophobic surface: 330.354	Hydrophilic surface: 194.743

Pharmacophoric Properties
Hydrogen bond donors: 3	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:

MMs00337208
ASINEX-ZINC04453259