MMsINC Database Search


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MMsINC code: MMs03002148

Type: Neutral
Formula: C₁₇H₁₉NO₃

SMILES:

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

InChI:

InChI=1/C17H19NO3/c1-20-16(14-8-4-2-5-9-14)17(19)18-12-13-21-15-10-6-3-7-11-15/h2-11,16H,12-13H2,1H3,(H,18,19)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.4662 kcal/mol

Physical Properties
Molecular Weight: 285.343 g/mol	logS: -3.51837	SlogP: 2.6648	Reactive groups: 0

Topological Properties
Globularity: 0.0776854	Sterimol/B1: 2.65346	Sterimol/B2: 2.77311	Sterimol/B3: 4.26951
Sterimol/B4: 8.11731	Sterimol/L: 15.6837

Surface and Volume Properties
Accessible surface: 560.127	Positive charged surface: 372.939	Negative charged surface: 187.187	Volume: 288.125
Hydrophobic surface: 523.157	Hydrophilic surface: 36.97

Pharmacophoric Properties
Hydrogen bond donors: 1	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.