MMsINC Database Search


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MMsINC code: MMs01480962

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1ccc(cc1)C(OCC(=O)Nc1cccc(C)c1C)=O

InChI:

InChI=1/C17H17NO4/c1-11-4-3-5-15(12(11)2)18-16(20)10-22-17(21)13-6-8-14(19)9-7-13/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)=90.7962 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.03548	SlogP: 2.80454	Reactive groups: 0

Topological Properties
Globularity: 0.0131803	Sterimol/B1: 2.16531	Sterimol/B2: 3.31742	Sterimol/B3: 4.14386
Sterimol/B4: 4.84083	Sterimol/L: 18.3274

Surface and Volume Properties
Accessible surface: 560.062	Positive charged surface: 331.425	Negative charged surface: 228.637	Volume: 286.875
Hydrophobic surface: 432.202	Hydrophilic surface: 127.86

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.