MMsINC Database Search


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MMsINC code: MMs01420606

Type: Neutral
Formula: C₁₉H₁₉NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)NC1CC1

InChI:

InChI=1/C19H19NO3/c21-17(20-16-11-12-16)13-23-19(22)18(14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10,16,18H,11-13H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.0696 kcal/mol

Physical Properties
Molecular Weight: 309.365 g/mol	logS: -4.19549	SlogP: 2.6403	Reactive groups: 0

Topological Properties
Globularity: 0.091494	Sterimol/B1: 2.50485	Sterimol/B2: 3.4483	Sterimol/B3: 4.40775
Sterimol/B4: 8.32006	Sterimol/L: 16.4332

Surface and Volume Properties
Accessible surface: 598.121	Positive charged surface: 358.362	Negative charged surface: 239.759	Volume: 309.375
Hydrophobic surface: 477.566	Hydrophilic surface: 120.555

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.