MMsINC Database Search


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MMsINC code: MMs02141840

Type: Neutral
Formula: C₁₇H₁₉NO₄

SMILES:

O(CC(O)CNC(=O)c1ccccc1)c1ccc(OC)cc1

InChI:

InChI=1/C17H19NO4/c1-21-15-7-9-16(10-8-15)22-12-14(19)11-18-17(20)13-5-3-2-4-6-13/h2-10,14,19H,11-12H2,1H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0107 kcal/mol

Physical Properties
Molecular Weight: 301.342 g/mol	logS: -3.22357	SlogP: 1.8649	Reactive groups: 0

Topological Properties
Globularity: 0.0114262	Sterimol/B1: 2.32258	Sterimol/B2: 2.70775	Sterimol/B3: 3.5692
Sterimol/B4: 5.7475	Sterimol/L: 20.5248

Surface and Volume Properties
Accessible surface: 587.469	Positive charged surface: 375.701	Negative charged surface: 211.768	Volume: 292.375
Hydrophobic surface: 486.067	Hydrophilic surface: 101.402

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.