MMsINC Database Search


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MMsINC code: MMs02857241

Type: Neutral
Formula: C₁₈H₁₇NO₂

SMILES:

O(C(C#C)(c1ccccc1)c1ccccc1)C(=O)NCC

InChI:

InChI=1/C18H17NO2/c1-3-18(21-17(20)19-4-2,15-11-7-5-8-12-15)16-13-9-6-10-14-16/h1,5-14H,4H2,2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.9488 kcal/mol

Physical Properties
Molecular Weight: 279.339 g/mol	logS: -4.62159	SlogP: 3.62101	Reactive groups: 0

Topological Properties
Globularity: 0.194934	Sterimol/B1: 3.86089	Sterimol/B2: 4.0692	Sterimol/B3: 5.90551
Sterimol/B4: 7.35746	Sterimol/L: 14.4335

Surface and Volume Properties
Accessible surface: 537.527	Positive charged surface: 313.762	Negative charged surface: 223.765	Volume: 288.5
Hydrophobic surface: 479.502	Hydrophilic surface: 58.025

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