MMsINC Database Search


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MMsINC code: MMs01580360

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H17NO4/c1-12(16(20)18-11-13-5-3-2-4-6-13)22-17(21)14-7-9-15(19)10-8-14/h2-10,12,19H,11H2,1H3,(H,18,20)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0587 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.67234	SlogP: 2.5203	Reactive groups: 0

Topological Properties
Globularity: 0.0537272	Sterimol/B1: 2.25832	Sterimol/B2: 2.51378	Sterimol/B3: 5.14489
Sterimol/B4: 5.67871	Sterimol/L: 19.1079

Surface and Volume Properties
Accessible surface: 575.007	Positive charged surface: 333.011	Negative charged surface: 241.996	Volume: 289
Hydrophobic surface: 425.671	Hydrophilic surface: 149.336

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.