MMsINC Database Search


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MMsINC code: MMs02166340

Type: Neutral
Formula: C₁₅H₁₇NO₆

SMILES:

O(C)c1cc(C(OC)=O)c(N2C(=O)CCCC2=O)cc1OC

InChI:

InChI=1/C15H17NO6/c1-20-11-7-9(15(19)22-3)10(8-12(11)21-2)16-13(17)5-4-6-14(16)18/h7-8H,4-6H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6753 kcal/mol

Physical Properties
Molecular Weight: 307.302 g/mol	logS: -2.46523	SlogP: 1.5339	Reactive groups: 0

Topological Properties
Globularity: 0.101142	Sterimol/B1: 3.94907	Sterimol/B2: 3.95311	Sterimol/B3: 6.04811
Sterimol/B4: 7.14363	Sterimol/L: 14.0842

Surface and Volume Properties
Accessible surface: 537.044	Positive charged surface: 416.057	Negative charged surface: 120.987	Volume: 277
Hydrophobic surface: 441.405	Hydrophilic surface: 95.639

Pharmacophoric Properties
Hydrogen bond donors: 0	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.