MMsINC Database Search


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MMsINC code: MMs01743012

Type: Neutral
Formula: C₁₇H₁₅NO₄

SMILES:

Oc1ccc(cc1)\C=C(\NC(=O)c1ccccc1)/C(OC)=O

InChI:

InChI=1/C17H15NO4/c1-22-17(21)15(11-12-7-9-14(19)10-8-12)18-16(20)13-5-3-2-4-6-13/h2-11,19H,1H3,(H,18,20)/b15-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.549 kcal/mol

Physical Properties
Molecular Weight: 297.31 g/mol	logS: -3.9165	SlogP: 2.3361	Reactive groups: 0

Topological Properties
Globularity: 0.0801718	Sterimol/B1: 2.30915	Sterimol/B2: 3.31946	Sterimol/B3: 3.39341
Sterimol/B4: 10.3579	Sterimol/L: 12.9965

Surface and Volume Properties
Accessible surface: 534.716	Positive charged surface: 317.937	Negative charged surface: 216.779	Volume: 280.625
Hydrophobic surface: 418.172	Hydrophilic surface: 116.544

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.