MMsINC Database Search


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MMsINC code: MMs00604744

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

OC(=O)c1ccc(N\C(=C/C(=O)c2ccc(cc2)C)\C)cc1

InChI:

InChI=1/C18H17NO3/c1-12-3-5-14(6-4-12)17(20)11-13(2)19-16-9-7-15(8-10-16)18(21)22/h3-11,19H,1-2H3,(H,21,22)/b13-11-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.421 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.30264	SlogP: 3.89182	Reactive groups: 1

Topological Properties
Globularity: 0.0779678	Sterimol/B1: 3.07535	Sterimol/B2: 3.25196	Sterimol/B3: 4.84287
Sterimol/B4: 6.18854	Sterimol/L: 17.3685

Surface and Volume Properties
Accessible surface: 559.042	Positive charged surface: 314.478	Negative charged surface: 244.564	Volume: 291.25
Hydrophobic surface: 426.547	Hydrophilic surface: 132.495

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00604745
CHEMBRIDGE-ZINC00304715