MMsINC Database Search


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MMsINC code: MMs01428123

Type: Neutral
Formula: C₁₇H₁₇NO₃

SMILES:

O(c1ccc(OCC(=O)NCC=C)cc1)c1ccccc1

InChI:

InChI=1/C17H17NO3/c1-2-12-18-17(19)13-20-14-8-10-16(11-9-14)21-15-6-4-3-5-7-15/h2-11H,1,12-13H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2864 kcal/mol

Physical Properties
Molecular Weight: 283.327 g/mol	logS: -3.88677	SlogP: 3.1599	Reactive groups: 0

Topological Properties
Globularity: 0.0318603	Sterimol/B1: 3.06128	Sterimol/B2: 3.54958	Sterimol/B3: 4.22171
Sterimol/B4: 4.39847	Sterimol/L: 19.8959

Surface and Volume Properties
Accessible surface: 568.501	Positive charged surface: 338.06	Negative charged surface: 230.441	Volume: 284
Hydrophobic surface: 447.952	Hydrophilic surface: 120.549

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.