MMsINC Database Search


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MMsINC code: MMs01035503

Type: Neutral
Formula: C₁₇H₁₆N₂O₅

SMILES:

o1cccc1-c1n(CC(=O)NCc2occc2)c(cc1)C(OC)=O

InChI:

InChI=1/C17H16N2O5/c1-22-17(21)14-7-6-13(15-5-3-9-24-15)19(14)11-16(20)18-10-12-4-2-8-23-12/h2-9H,10-11H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7005 kcal/mol

Physical Properties
Molecular Weight: 328.324 g/mol	logS: -3.91143	SlogP: 2.9769	Reactive groups: 0

Topological Properties
Globularity: 0.0549328	Sterimol/B1: 2.13448	Sterimol/B2: 2.28453	Sterimol/B3: 3.9017
Sterimol/B4: 10.7486	Sterimol/L: 14.8657

Surface and Volume Properties
Accessible surface: 585.47	Positive charged surface: 333.699	Negative charged surface: 251.771	Volume: 301.75
Hydrophobic surface: 494.397	Hydrophilic surface: 91.073

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.