MMsINC Database Search


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MMsINC code: MMs00746871

Type: Neutral
Formula: C₁₆H₁₇NO₄

SMILES:

O(CCNC(=O)c1ccccc1O)c1ccccc1OC

InChI:

InChI=1/C16H17NO4/c1-20-14-8-4-5-9-15(14)21-11-10-17-16(19)12-6-2-3-7-13(12)18/h2-9,18H,10-11H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9695 kcal/mol

Physical Properties
Molecular Weight: 287.315 g/mol	logS: -3.06416	SlogP: 2.2096	Reactive groups: 0

Topological Properties
Globularity: 0.0887859	Sterimol/B1: 2.10217	Sterimol/B2: 2.12055	Sterimol/B3: 5.20228
Sterimol/B4: 7.52133	Sterimol/L: 15.9916

Surface and Volume Properties
Accessible surface: 556.26	Positive charged surface: 371.984	Negative charged surface: 184.276	Volume: 274.875
Hydrophobic surface: 465.956	Hydrophilic surface: 90.304

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