MMsINC Database Search


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MMsINC code: MMs00354043

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(CC(O\N=C(/C)\c1ccc(cc1)C)=O)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-13-8-10-15(11-9-13)14(2)18-21-17(19)12-20-16-6-4-3-5-7-16/h3-11H,12H2,1-2H3/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.658 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -4.53912	SlogP: 3.34122	Reactive groups: 0

Topological Properties
Globularity: 0.0193581	Sterimol/B1: 2.17031	Sterimol/B2: 2.7534	Sterimol/B3: 2.79328
Sterimol/B4: 8.91006	Sterimol/L: 16.1504

Surface and Volume Properties
Accessible surface: 564.804	Positive charged surface: 327.845	Negative charged surface: 236.959	Volume: 282.875
Hydrophobic surface: 500.144	Hydrophilic surface: 64.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.