MMsINC Database Search


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MMsINC code: MMs02351315

Type: Neutral
Formula: C₁₄H₁₇NO₅

SMILES:

O(Cc1ccccc1)C(=O)CNC(=O)CCC(OC)=O

InChI:

InChI=1/C14H17NO5/c1-19-13(17)8-7-12(16)15-9-14(18)20-10-11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1749 kcal/mol

Physical Properties
Molecular Weight: 279.292 g/mol	logS: -2.11119	SlogP: 1.0656	Reactive groups: 1

Topological Properties
Globularity: 0.0292439	Sterimol/B1: 3.4118	Sterimol/B2: 3.46641	Sterimol/B3: 3.62884
Sterimol/B4: 3.63983	Sterimol/L: 20.6708

Surface and Volume Properties
Accessible surface: 567.06	Positive charged surface: 382.498	Negative charged surface: 184.562	Volume: 265.5
Hydrophobic surface: 423.043	Hydrophilic surface: 144.017

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.