MMsINC Database Search


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MMsINC code: MMs01782806

Type: Neutral
Formula: C₂₀H₂₅NO₆

SMILES:

O1c2c(ccc(OC(=O)CCNC(OC(C)(C)C)=O)c2)C(=CC1=O)CCC

InChI:

InChI=1/C20H25NO6/c1-5-6-13-11-18(23)26-16-12-14(7-8-15(13)16)25-17(22)9-10-21-19(24)27-20(2,3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.666 kcal/mol

Physical Properties
Molecular Weight: 375.421 g/mol	logS: -5.59094	SlogP: 3.6093	Reactive groups: 0

Topological Properties
Globularity: 0.0278632	Sterimol/B1: 2.27856	Sterimol/B2: 3.23565	Sterimol/B3: 4.21632
Sterimol/B4: 7.71665	Sterimol/L: 21.8811

Surface and Volume Properties
Accessible surface: 684.202	Positive charged surface: 441.723	Negative charged surface: 242.479	Volume: 358.25
Hydrophobic surface: 459.656	Hydrophilic surface: 224.546

Pharmacophoric Properties
Hydrogen bond donors: 1	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.