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MMsINC code: MMs01279367

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)C2CC2C)cc1OC

InChI:

InChI=1/C14H17NO5/c1-7-4-8(7)13(16)15-10-6-12(20-3)11(19-2)5-9(10)14(17)18/h5-8H,4H2,1-3H3,(H,15,16)(H,17,18)/t7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.4453 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.48121	SlogP: 1.9965	Reactive groups: 0

Topological Properties
Globularity: 0.0341119	Sterimol/B1: 2.47834	Sterimol/B2: 3.99393	Sterimol/B3: 5.70334
Sterimol/B4: 6.32393	Sterimol/L: 15.7264

Surface and Volume Properties
Accessible surface: 519.762	Positive charged surface: 386.489	Negative charged surface: 133.273	Volume: 260.625
Hydrophobic surface: 370.379	Hydrophilic surface: 149.383

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs01279368
ENAMINE-ZINC02656585