MMsINC Database Search


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MMsINC code: MMs01474644

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)NC(C)C)=O)cccc2

InChI:

InChI=1/C14H17NO5/c1-9(2)15-13(16)8-19-14(17)12-7-18-10-5-3-4-6-11(10)20-12/h3-6,9,12H,7-8H2,1-2H3,(H,15,16)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2142 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.86964	SlogP: 0.8942	Reactive groups: 0

Topological Properties
Globularity: 0.031534	Sterimol/B1: 2.52085	Sterimol/B2: 3.8287	Sterimol/B3: 3.99564
Sterimol/B4: 4.53192	Sterimol/L: 18.1723

Surface and Volume Properties
Accessible surface: 538.614	Positive charged surface: 356.904	Negative charged surface: 181.711	Volume: 259.125
Hydrophobic surface: 395.704	Hydrophilic surface: 142.91

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.