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MMsINC code: MMs00787751

Type: Neutral
Formula: C₂₁H₁₉NO₆

SMILES:

O(C)c1cc(C(O)=O)c(NC(=O)COc2c3c(ccc2)cccc3)cc1OC

InChI:

InChI=1/C21H19NO6/c1-26-18-10-15(21(24)25)16(11-19(18)27-2)22-20(23)12-28-17-9-5-7-13-6-3-4-8-14(13)17/h3-11H,12H2,1-2H3,(H,22,23)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.879 kcal/mol

Physical Properties
Molecular Weight: 381.384 g/mol	logS: -5.37973	SlogP: 3.5727	Reactive groups: 0

Topological Properties
Globularity: 0.0285502	Sterimol/B1: 2.61464	Sterimol/B2: 4.09064	Sterimol/B3: 5.49397
Sterimol/B4: 6.13232	Sterimol/L: 19.176

Surface and Volume Properties
Accessible surface: 651.072	Positive charged surface: 435.007	Negative charged surface: 204.194	Volume: 349.75
Hydrophobic surface: 511.966	Hydrophilic surface: 139.106

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs00787752
CHEMBRIDGE-ZINC04807828