MMsINC Database Search


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MMsINC code: MMs01412109

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(cc1)C)CC(=O)NC(C)c1ccccc1

InChI:

InChI=1/C18H19NO3/c1-13-8-10-16(11-9-13)18(21)22-12-17(20)19-14(2)15-6-4-3-5-7-15/h3-11,14H,12H2,1-2H3,(H,19,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0108 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.50821	SlogP: 3.12472	Reactive groups: 0

Topological Properties
Globularity: 0.0331218	Sterimol/B1: 2.9029	Sterimol/B2: 3.19333	Sterimol/B3: 4.29203
Sterimol/B4: 4.98766	Sterimol/L: 19.3401

Surface and Volume Properties
Accessible surface: 590.363	Positive charged surface: 342.389	Negative charged surface: 247.974	Volume: 296.75
Hydrophobic surface: 492.14	Hydrophilic surface: 98.223

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.