MMsINC Database Search


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MMsINC code: MMs03624605

Type: Neutral
Formula: C₁₄H₁₅NO₅

SMILES:

O1c2c(OCC1C(OCC(=O)NC1CC1)=O)cccc2

InChI:

InChI=1/C14H15NO5/c16-13(15-9-5-6-9)8-19-14(17)12-7-18-10-3-1-2-4-11(10)20-12/h1-4,9,12H,5-8H2,(H,15,16)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9245 kcal/mol

Physical Properties
Molecular Weight: 277.276 g/mol	logS: -2.7676	SlogP: 0.6482	Reactive groups: 0

Topological Properties
Globularity: 0.0193359	Sterimol/B1: 2.96202	Sterimol/B2: 3.1146	Sterimol/B3: 3.4167
Sterimol/B4: 4.42337	Sterimol/L: 18.0368

Surface and Volume Properties
Accessible surface: 536.32	Positive charged surface: 342.146	Negative charged surface: 194.173	Volume: 254.25
Hydrophobic surface: 382.823	Hydrophilic surface: 153.497

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.