MMsINC Database Search


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MMsINC code: MMs01482962

Type: Neutral
Formula: C₁₇H₁₅NO₅

SMILES:

Oc1cc(ccc1)C(OCC(=O)Nc1cc(ccc1)C(=O)C)=O

InChI:

InChI=1/C17H15NO5/c1-11(19)12-4-2-6-14(8-12)18-16(21)10-23-17(22)13-5-3-7-15(20)9-13/h2-9,20H,10H2,1H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.6456 kcal/mol

Physical Properties
Molecular Weight: 313.309 g/mol	logS: -3.71336	SlogP: 2.3903	Reactive groups: 0

Topological Properties
Globularity: 0.0150452	Sterimol/B1: 2.55173	Sterimol/B2: 2.56512	Sterimol/B3: 3.11455
Sterimol/B4: 7.16964	Sterimol/L: 17.7199

Surface and Volume Properties
Accessible surface: 577.164	Positive charged surface: 330.486	Negative charged surface: 246.678	Volume: 286.875
Hydrophobic surface: 401.5	Hydrophilic surface: 175.664

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.