MMsINC Database Search


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MMsINC code: MMs02327316

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

Oc1cc(ccc1O)\C=C(\NC(=O)c1ccccc1)/C(OC)=O

InChI:

InChI=1/C17H15NO5/c1-23-17(22)13(9-11-7-8-14(19)15(20)10-11)18-16(21)12-5-3-2-4-6-12/h2-10,19-20H,1H3,(H,18,21)/b13-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.962 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.55455	SlogP: 2.0417	Reactive groups: 0

Topological Properties
Globularity: 0.0875786	Sterimol/B1: 2.60238	Sterimol/B2: 3.28564	Sterimol/B3: 3.5031
Sterimol/B4: 10.0158	Sterimol/L: 13.5914

Surface and Volume Properties
Accessible surface: 539.947	Positive charged surface: 333.665	Negative charged surface: 206.281	Volume: 287.125
Hydrophobic surface: 389.175	Hydrophilic surface: 150.772

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.