MMsINC Database Search


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MMsINC code: MMs02250825

Type: Neutral
Formula: C₁₆H₂₁NO₇

SMILES:

O(C(=O)c1[nH]c(C)c(C(=O)C(OC)=O)c1CCC(OCC)=O)CC

InChI:

InChI=1/C16H21NO7/c1-5-23-11(18)8-7-10-12(14(19)16(21)22-4)9(3)17-13(10)15(20)24-6-2/h17H,5-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4827 kcal/mol

Physical Properties
Molecular Weight: 339.344 g/mol	logS: -2.36876	SlogP: 1.35119	Reactive groups: 1

Topological Properties
Globularity: 0.118935	Sterimol/B1: 2.28708	Sterimol/B2: 3.0786	Sterimol/B3: 4.70285
Sterimol/B4: 11.1964	Sterimol/L: 15.1602

Surface and Volume Properties
Accessible surface: 639.161	Positive charged surface: 444.779	Negative charged surface: 194.382	Volume: 316.375
Hydrophobic surface: 428.185	Hydrophilic surface: 210.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.