MMsINC Database Search


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MMsINC code: MMs00701322

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)c1ccc(NC(=O)CCCC(OC)=O)cc1)C

InChI:

InChI=1/C14H17NO5/c1-19-13(17)5-3-4-12(16)15-11-8-6-10(7-9-11)14(18)20-2/h6-9H,3-5H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.3124 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.34248	SlogP: 1.755	Reactive groups: 1

Topological Properties
Globularity: 0.0144405	Sterimol/B1: 2.5284	Sterimol/B2: 2.975	Sterimol/B3: 3.10933
Sterimol/B4: 5.99231	Sterimol/L: 19.624

Surface and Volume Properties
Accessible surface: 551.539	Positive charged surface: 399.69	Negative charged surface: 151.849	Volume: 263.875
Hydrophobic surface: 425.818	Hydrophilic surface: 125.721

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.