MMsINC Database Search


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MMsINC code: MMs00282843

Type: Neutral
Formula: C₁₉H₂₁NO₃

SMILES:

O(C(=O)C(Cc1ccccc1)C(=O)Nc1ccccc1C)CC

InChI:

InChI=1/C19H21NO3/c1-3-23-19(22)16(13-15-10-5-4-6-11-15)18(21)20-17-12-8-7-9-14(17)2/h4-12,16H,3,13H2,1-2H3,(H,20,21)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.7777 kcal/mol

Physical Properties
Molecular Weight: 311.381 g/mol	logS: -4.06867	SlogP: 3.35549	Reactive groups: 0

Topological Properties
Globularity: 0.0633013	Sterimol/B1: 2.4188	Sterimol/B2: 3.27571	Sterimol/B3: 3.96391
Sterimol/B4: 9.01162	Sterimol/L: 16.4192

Surface and Volume Properties
Accessible surface: 576.286	Positive charged surface: 351.258	Negative charged surface: 225.028	Volume: 314.5
Hydrophobic surface: 507.326	Hydrophilic surface: 68.96

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.