MMsINC Database Search


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MMsINC code: MMs01584772

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc2c(cc1C(OC(C(=O)NC1CC1)C)=O)cccc2

InChI:

InChI=1/C17H17NO4/c1-10(16(20)18-13-6-7-13)22-17(21)14-8-11-4-2-3-5-12(11)9-15(14)19/h2-5,8-10,13,19H,6-7H2,1H3,(H,18,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.5402 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -4.3347	SlogP: 2.3693	Reactive groups: 0

Topological Properties
Globularity: 0.0388271	Sterimol/B1: 2.2235	Sterimol/B2: 3.56281	Sterimol/B3: 5.05816
Sterimol/B4: 6.39977	Sterimol/L: 17.1

Surface and Volume Properties
Accessible surface: 562.662	Positive charged surface: 330.78	Negative charged surface: 221.525	Volume: 286.75
Hydrophobic surface: 388.291	Hydrophilic surface: 174.371

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.