MMsINC Database Search


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MMsINC code: MMs00074181

Type: Neutral
Formula: C₁₇H₂₁NO₅

SMILES:

O(C(C(OC)=O)C)c1cc2c(n(C)c(C)c2C(OCC)=O)cc1

InChI:

InChI=1/C17H21NO5/c1-6-22-17(20)15-10(2)18(4)14-8-7-12(9-13(14)15)23-11(3)16(19)21-5/h7-9,11H,6H2,1-5H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0197 kcal/mol

Physical Properties
Molecular Weight: 319.357 g/mol	logS: -3.37688	SlogP: 2.96292	Reactive groups: 0

Topological Properties
Globularity: 0.0687688	Sterimol/B1: 2.52708	Sterimol/B2: 2.74051	Sterimol/B3: 4.67267
Sterimol/B4: 10.3175	Sterimol/L: 15.3181

Surface and Volume Properties
Accessible surface: 603.769	Positive charged surface: 412.048	Negative charged surface: 186.045	Volume: 313
Hydrophobic surface: 479.043	Hydrophilic surface: 124.726

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.