MMsINC Database Search


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MMsINC code: MMs01584450

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccccc1C(OCC(=O)Nc1cc(cc(c1)C)C)=O

InChI:

InChI=1/C17H17NO4/c1-11-7-12(2)9-13(8-11)18-16(20)10-22-17(21)14-5-3-4-6-15(14)19/h3-9,19H,10H2,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7537 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.34893	SlogP: 2.80454	Reactive groups: 0

Topological Properties
Globularity: 0.0245325	Sterimol/B1: 2.16777	Sterimol/B2: 2.6306	Sterimol/B3: 3.9259
Sterimol/B4: 6.24213	Sterimol/L: 17.7634

Surface and Volume Properties
Accessible surface: 569.546	Positive charged surface: 352.195	Negative charged surface: 217.351	Volume: 289.25
Hydrophobic surface: 448.339	Hydrophilic surface: 121.207

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.