MMsINC Database Search


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MMsINC code: MMs01686438

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)CCNC(=O)C(c1ccccc1)c1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-22-16(20)12-13-19-18(21)17(14-8-4-2-5-9-14)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0049 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.52503	SlogP: 2.4978	Reactive groups: 1

Topological Properties
Globularity: 0.105875	Sterimol/B1: 3.86423	Sterimol/B2: 4.00338	Sterimol/B3: 4.03574
Sterimol/B4: 6.91875	Sterimol/L: 16.5547

Surface and Volume Properties
Accessible surface: 567.551	Positive charged surface: 373.492	Negative charged surface: 194.059	Volume: 297.5
Hydrophobic surface: 494.166	Hydrophilic surface: 73.385

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.