MMsINC Database Search


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MMsINC code: MMs01265102

Type: Neutral
Formula: C₁₇H₁₇NO₄

SMILES:

O1CCC(OC(=O)c2c3c(nc(CC)c2C)cccc3)C1=O

InChI:

InChI=1/C17H17NO4/c1-3-12-10(2)15(11-6-4-5-7-13(11)18-12)17(20)22-14-8-9-21-16(14)19/h4-7,14H,3,8-9H2,1-2H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7483 kcal/mol

Physical Properties
Molecular Weight: 299.326 g/mol	logS: -3.78956	SlogP: 2.57789	Reactive groups: 0

Topological Properties
Globularity: 0.0934402	Sterimol/B1: 2.32535	Sterimol/B2: 2.51703	Sterimol/B3: 5.02453
Sterimol/B4: 8.86682	Sterimol/L: 13.6607

Surface and Volume Properties
Accessible surface: 536.677	Positive charged surface: 318.745	Negative charged surface: 211.733	Volume: 282.375
Hydrophobic surface: 412.182	Hydrophilic surface: 124.495

Pharmacophoric Properties
Hydrogen bond donors: 0	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.