MMsINC Database Search


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MMsINC code: MMs00698476

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

O(C(=O)c1ccc(NC(=O)c2ccc(cc2)C)cc1)CCC

InChI:

InChI=1/C18H19NO3/c1-3-12-22-18(21)15-8-10-16(11-9-15)19-17(20)14-6-4-13(2)5-7-14/h4-11H,3,12H2,1-2H3,(H,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0186 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -4.7395	SlogP: 3.81412	Reactive groups: 0

Topological Properties
Globularity: 0.0106589	Sterimol/B1: 2.56103	Sterimol/B2: 2.88493	Sterimol/B3: 3.19717
Sterimol/B4: 4.47841	Sterimol/L: 20.8349

Surface and Volume Properties
Accessible surface: 586.353	Positive charged surface: 359.496	Negative charged surface: 226.856	Volume: 296.625
Hydrophobic surface: 487.75	Hydrophilic surface: 98.603

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.