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MMsINC code: MMs00794128

Type: Neutral
Formula: C₁₈H₁₇NO₆

SMILES:

O(CC(=O)Nc1cc(cc(c1)C(O)=O)C(O)=O)c1cc(ccc1C)C

InChI:

InChI=1/C18H17NO6/c1-10-3-4-11(2)15(5-10)25-9-16(20)19-14-7-12(17(21)22)6-13(8-14)18(23)24/h3-8H,9H2,1-2H3,(H,19,20)(H,21,22)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.497 kcal/mol

Physical Properties
Molecular Weight: 343.335 g/mol	logS: -4.00488	SlogP: 2.71734	Reactive groups: 0

Topological Properties
Globularity: 0.0255791	Sterimol/B1: 2.56893	Sterimol/B2: 2.57832	Sterimol/B3: 4.26088
Sterimol/B4: 7.4128	Sterimol/L: 17.8267

Surface and Volume Properties
Accessible surface: 605.032	Positive charged surface: 362.867	Negative charged surface: 242.164	Volume: 312.25
Hydrophobic surface: 365.415	Hydrophilic surface: 239.617

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 6	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

MMs00794129
CHEMBRIDGE-ZINC04826627