MMsINC Database Search


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MMsINC code: MMs00568031

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4082 kcal/mol

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

Topological Properties
Globularity: 0.0398326	Sterimol/B1: 2.21439	Sterimol/B2: 2.31431	Sterimol/B3: 5.00409
Sterimol/B4: 5.83779	Sterimol/L: 19.0548

Surface and Volume Properties
Accessible surface: 583.254	Positive charged surface: 344.944	Negative charged surface: 238.311	Volume: 295.875
Hydrophobic surface: 441.573	Hydrophilic surface: 141.681

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.