MMsINC Database Search


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MMsINC code: MMs02288392

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

Oc1cc(ccc1)CCNC(=O)CCc1ccc(O)cc1

InChI:

InChI=1/C17H19NO3/c19-15-7-4-13(5-8-15)6-9-17(21)18-11-10-14-2-1-3-16(20)12-14/h1-5,7-8,12,19-20H,6,9-11H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.113 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -2.57987	SlogP: 2.38924	Reactive groups: 0

Topological Properties
Globularity: 0.0271227	Sterimol/B1: 2.43696	Sterimol/B2: 3.09662	Sterimol/B3: 3.53612
Sterimol/B4: 5.34268	Sterimol/L: 19.5508

Surface and Volume Properties
Accessible surface: 570.915	Positive charged surface: 360.207	Negative charged surface: 210.708	Volume: 284.875
Hydrophobic surface: 419.468	Hydrophilic surface: 151.447

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