MMsINC Database Search


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MMsINC code: MMs01445960

Type: Neutral
Formula: C₁₄H₁₉NO₆

SMILES:

O(C)c1cc(OC)ccc1NC(=O)COC(=O)COCC

InChI:

InChI=1/C14H19NO6/c1-4-20-9-14(17)21-8-13(16)15-11-6-5-10(18-2)7-12(11)19-3/h5-7H,4,8-9H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.1015 kcal/mol

Physical Properties
Molecular Weight: 297.307 g/mol	logS: -2.56575	SlogP: 1.222	Reactive groups: 1

Topological Properties
Globularity: 0.0160308	Sterimol/B1: 2.80083	Sterimol/B2: 3.17872	Sterimol/B3: 4.74912
Sterimol/B4: 5.76237	Sterimol/L: 19.5356

Surface and Volume Properties
Accessible surface: 585.463	Positive charged surface: 450.037	Negative charged surface: 135.426	Volume: 277.75
Hydrophobic surface: 447.388	Hydrophilic surface: 138.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.