MMsINC Database Search


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MMsINC code: MMs01265345

Type: Neutral
Formula: C₁₆H₁₇NO₆

SMILES:

o1c(C)c(cc1COC(=O)c1cccnc1OCC)C(OC)=O

InChI:

InChI=1/C16H17NO6/c1-4-21-14-12(6-5-7-17-14)16(19)22-9-11-8-13(10(2)23-11)15(18)20-3/h5-8H,4,9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.4801 kcal/mol

Physical Properties
Molecular Weight: 319.313 g/mol	logS: -3.41191	SlogP: 2.79172	Reactive groups: 0

Topological Properties
Globularity: 0.0897057	Sterimol/B1: 2.06451	Sterimol/B2: 4.35584	Sterimol/B3: 5.57366
Sterimol/B4: 7.79607	Sterimol/L: 17.779

Surface and Volume Properties
Accessible surface: 608.047	Positive charged surface: 434.335	Negative charged surface: 173.712	Volume: 295.375
Hydrophobic surface: 485.003	Hydrophilic surface: 123.044

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.