MMsINC Database Search


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MMsINC code: MMs01083359

Type: Neutral
Formula: C₁₅H₂₁NO₄

SMILES:

O(C(=O)c1cc(C(OC(C)C)=O)c(nc1C)C)C(C)C

InChI:

InChI=1/C15H21NO4/c1-8(2)19-14(17)12-7-13(11(6)16-10(12)5)15(18)20-9(3)4/h7-9H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3712 kcal/mol

Physical Properties
Molecular Weight: 279.336 g/mol	logS: -2.82582	SlogP: 2.82884	Reactive groups: 0

Topological Properties
Globularity: 0.0790228	Sterimol/B1: 2.48191	Sterimol/B2: 3.5054	Sterimol/B3: 3.67073
Sterimol/B4: 8.30612	Sterimol/L: 13.4788

Surface and Volume Properties
Accessible surface: 562.678	Positive charged surface: 391.177	Negative charged surface: 171.501	Volume: 282.5
Hydrophobic surface: 433.209	Hydrophilic surface: 129.469

Pharmacophoric Properties
Hydrogen bond donors: 0	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.