MMsINC Database Search


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MMsINC code: MMs03406527

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

Oc1ccc(cc1C=O)CC(NC(=O)C)C(OCC)=O

InChI:

InChI=1/C14H17NO5/c1-3-20-14(19)12(15-9(2)17)7-10-4-5-13(18)11(6-10)8-16/h4-6,8,12,18H,3,7H2,1-2H3,(H,15,17)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5329 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -1.97938	SlogP: 0.81497	Reactive groups: 1

Topological Properties
Globularity: 0.0544058	Sterimol/B1: 3.01349	Sterimol/B2: 3.08995	Sterimol/B3: 3.15381
Sterimol/B4: 8.20307	Sterimol/L: 14.8823

Surface and Volume Properties
Accessible surface: 520.543	Positive charged surface: 350.157	Negative charged surface: 170.387	Volume: 260.25
Hydrophobic surface: 335.726	Hydrophilic surface: 184.817

Pharmacophoric Properties
Hydrogen bond donors: 2	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.