MMsINC Database Search


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MMsINC code: MMs01420565

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)C(c1ccccc1)c1ccccc1)CC(=O)NCC

InChI:

InChI=1/C18H19NO3/c1-2-19-16(20)13-22-18(21)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,2,13H2,1H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1916 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.97032	SlogP: 2.4978	Reactive groups: 0

Topological Properties
Globularity: 0.0955126	Sterimol/B1: 3.78246	Sterimol/B2: 3.81248	Sterimol/B3: 4.10892
Sterimol/B4: 7.03035	Sterimol/L: 16.6798

Surface and Volume Properties
Accessible surface: 582.696	Positive charged surface: 365.13	Negative charged surface: 217.566	Volume: 297.125
Hydrophobic surface: 480.294	Hydrophilic surface: 102.402

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.