MMsINC Database Search


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MMsINC code: MMs02865885

Type: Neutral
Formula: C₁₅H₁₉NO₃

SMILES:

O(C(=O)C(NC(=O)Cc1ccccc1)CC=C)CC

InChI:

InChI=1/C15H19NO3/c1-3-8-13(15(18)19-4-2)16-14(17)11-12-9-6-5-7-10-12/h3,5-7,9-10,13H,1,4,8,11H2,2H3,(H,16,17)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.513 kcal/mol

Physical Properties
Molecular Weight: 261.321 g/mol	logS: -3.01946	SlogP: 1.85307	Reactive groups: 0

Topological Properties
Globularity: 0.0606113	Sterimol/B1: 2.50648	Sterimol/B2: 3.5946	Sterimol/B3: 4.3246
Sterimol/B4: 5.78557	Sterimol/L: 16.8297

Surface and Volume Properties
Accessible surface: 524.434	Positive charged surface: 348.775	Negative charged surface: 175.659	Volume: 268.875
Hydrophobic surface: 406.78	Hydrophilic surface: 117.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.