MMsINC Database Search


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MMsINC code: MMs00584834

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C)c1cc(C(OC)=O)c(NC(=O)C2CC2)cc1OC

InChI:

InChI=1/C14H17NO5/c1-18-11-6-9(14(17)20-3)10(7-12(11)19-2)15-13(16)8-4-5-8/h6-8H,4-5H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.6137 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.37832	SlogP: 1.8389	Reactive groups: 0

Topological Properties
Globularity: 0.0406732	Sterimol/B1: 2.73727	Sterimol/B2: 2.99286	Sterimol/B3: 5.25637
Sterimol/B4: 7.60868	Sterimol/L: 14.1626

Surface and Volume Properties
Accessible surface: 530.73	Positive charged surface: 414.518	Negative charged surface: 116.212	Volume: 263.375
Hydrophobic surface: 409.348	Hydrophilic surface: 121.382

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.