MMsINC Database Search


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MMsINC code: MMs01403326

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(C(=O)CCC)CC(=O)Nc1ccc(cc1)C(OC)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.0503 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -3.10122	SlogP: 1.755	Reactive groups: 1

Topological Properties
Globularity: 0.012846	Sterimol/B1: 2.53403	Sterimol/B2: 3.08781	Sterimol/B3: 3.10691
Sterimol/B4: 5.82188	Sterimol/L: 19.7227

Surface and Volume Properties
Accessible surface: 555.827	Positive charged surface: 387.882	Negative charged surface: 167.946	Volume: 265.75
Hydrophobic surface: 404.153	Hydrophilic surface: 151.674

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.