MMsINC Database Search


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MMsINC code: MMs00568030

Type: Neutral
Formula: C₁₈H₁₉NO₃

SMILES:

Oc1ccc(cc1)C(NC(=O)CCC(=O)c1ccccc1)C

InChI:

InChI=1/C18H19NO3/c1-13(14-7-9-16(20)10-8-14)19-18(22)12-11-17(21)15-5-3-2-4-6-15/h2-10,13,20H,11-12H2,1H3,(H,19,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4389 kcal/mol

Physical Properties
Molecular Weight: 297.354 g/mol	logS: -3.35936	SlogP: 3.328	Reactive groups: 0

Topological Properties
Globularity: 0.0363223	Sterimol/B1: 2.21652	Sterimol/B2: 2.25938	Sterimol/B3: 5.13152
Sterimol/B4: 5.72334	Sterimol/L: 19.3144

Surface and Volume Properties
Accessible surface: 574.782	Positive charged surface: 341.984	Negative charged surface: 232.798	Volume: 297.875
Hydrophobic surface: 437.228	Hydrophilic surface: 137.554

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.