MMsINC Database Search


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MMsINC code: MMs01075204

Type: Neutral
Formula: C₁₈H₁₇NO₃

SMILES:

O1c2cc(ccc2OC1)\C=C\C(=O)N(CC)c1ccccc1

InChI:

InChI=1/C18H17NO3/c1-2-19(15-6-4-3-5-7-15)18(20)11-9-14-8-10-16-17(12-14)22-13-21-16/h3-12H,2,13H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8344 kcal/mol

Physical Properties
Molecular Weight: 295.338 g/mol	logS: -4.03701	SlogP: 3.4816	Reactive groups: 0

Topological Properties
Globularity: 0.0402879	Sterimol/B1: 2.16602	Sterimol/B2: 2.55804	Sterimol/B3: 4.52422
Sterimol/B4: 6.19086	Sterimol/L: 18.2034

Surface and Volume Properties
Accessible surface: 550.412	Positive charged surface: 331.326	Negative charged surface: 219.086	Volume: 291.625
Hydrophobic surface: 446.564	Hydrophilic surface: 103.848

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.