MMsINC Database Search


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MMsINC code: MMs02374561

Type: Neutral
Formula: C₁₆H₂₃NO₆

SMILES:

O(C)c1cc(O)c(cc1)CC(NC(OC(C)(C)C)=O)C(OC)=O

InChI:

InChI=1/C16H23NO6/c1-16(2,3)23-15(20)17-12(14(19)22-5)8-10-6-7-11(21-4)9-13(10)18/h6-7,9,12,18H,8H2,1-5H3,(H,17,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.7602 kcal/mol

Physical Properties
Molecular Weight: 325.361 g/mol	logS: -2.74753	SlogP: 2.00957	Reactive groups: 0

Topological Properties
Globularity: 0.13813	Sterimol/B1: 2.77542	Sterimol/B2: 4.06775	Sterimol/B3: 5.15581
Sterimol/B4: 8.76891	Sterimol/L: 14.2953

Surface and Volume Properties
Accessible surface: 598.347	Positive charged surface: 435.366	Negative charged surface: 162.981	Volume: 311.75
Hydrophobic surface: 445.699	Hydrophilic surface: 152.648

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.