MMsINC Database Search


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MMsINC code: MMs01315576

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)NC(C)c1ccccc1)=O

InChI:

InChI=1/C17H17NO4/c1-12(13-5-3-2-4-6-13)18-16(20)11-22-17(21)14-7-9-15(19)10-8-14/h2-10,12,19H,11H2,1H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.1983 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.67234	SlogP: 2.5219	Reactive groups: 0

Topological Properties
Globularity: 0.0357992	Sterimol/B1: 2.20713	Sterimol/B2: 2.32537	Sterimol/B3: 5.22898
Sterimol/B4: 5.57583	Sterimol/L: 18.8421

Surface and Volume Properties
Accessible surface: 574.244	Positive charged surface: 333.604	Negative charged surface: 240.64	Volume: 291.25
Hydrophobic surface: 427.303	Hydrophilic surface: 146.941

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.