MMsINC Database Search


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MMsINC code: MMs01584085

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

Oc1cc(ccc1)C(OC(C(=O)NCc1ccccc1)C)=O

InChI:

InChI=1/C17H17NO4/c1-12(16(20)18-11-13-6-3-2-4-7-13)22-17(21)14-8-5-9-15(19)10-14/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)=58.6196 kcal/mol

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

Topological Properties
Globularity: 0.0545513	Sterimol/B1: 2.20086	Sterimol/B2: 2.59771	Sterimol/B3: 5.22042
Sterimol/B4: 5.75823	Sterimol/L: 18.5198

Surface and Volume Properties
Accessible surface: 578.91	Positive charged surface: 330.987	Negative charged surface: 247.923	Volume: 288.375
Hydrophobic surface: 428.453	Hydrophilic surface: 150.457

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.