MMsINC Database Search


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MMsINC code: MMs00518199

Type: Neutral
Formula: C₁₈H₁₇NO₅

SMILES:

O(C)c1cc(ccc1OC)CN1Cc2c(c(ccc2)C(O)=O)C1=O

InChI:

InChI=1/C18H17NO5/c1-23-14-7-6-11(8-15(14)24-2)9-19-10-12-4-3-5-13(18(21)22)16(12)17(19)20/h3-8H,9-10H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9616 kcal/mol

Physical Properties
Molecular Weight: 327.336 g/mol	logS: -3.38548	SlogP: 3.0908	Reactive groups: 0

Topological Properties
Globularity: 0.115017	Sterimol/B1: 2.19978	Sterimol/B2: 2.52756	Sterimol/B3: 5.68029
Sterimol/B4: 7.56609	Sterimol/L: 14.5049

Surface and Volume Properties
Accessible surface: 565.978	Positive charged surface: 406.704	Negative charged surface: 159.274	Volume: 300.375
Hydrophobic surface: 424.362	Hydrophilic surface: 141.616

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00518200
CHEMBLOCK-ZINC01304670