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MMsINC code: MMs03849378

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

OC1N(C(CCC(OC)=O)C(O)=O)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C18H17NO6/c1-25-14(20)9-8-13(18(23)24)19-16(21)11-6-2-4-10-5-3-7-12(15(10)11)17(19)22/h2-7,13,16,21H,8-9H2,1H3,(H,23,24)/t13-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3255 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -3.59119	SlogP: 1.7884	Reactive groups: 1

Topological Properties
Globularity: 0.263611	Sterimol/B1: 2.34502	Sterimol/B2: 4.28764	Sterimol/B3: 5.45629
Sterimol/B4: 9.02691	Sterimol/L: 14.4037

Surface and Volume Properties
Accessible surface: 559.084	Positive charged surface: 343.05	Negative charged surface: 206.266	Volume: 305.25
Hydrophobic surface: 385.341	Hydrophilic surface: 173.743

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03849379
PUBCHEM-ZINC06734852