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MMsINC code: MMs02484651

Type: Neutral
Formula: C₂₁H₂₁NO₆

SMILES:

O1CCN(CC1)CC(O)COc1c2c(C(=O)c3c(cccc3)C2=O)c(O)cc1

InChI:

InChI=1/C21H21NO6/c23-13(11-22-7-9-27-10-8-22)12-28-17-6-5-16(24)18-19(17)21(26)15-4-2-1-3-14(15)20(18)25/h1-6,13,23-24H,7-12H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.306 kcal/mol

Physical Properties
Molecular Weight: 383.4 g/mol	logS: -3.56026	SlogP: 1.2395	Reactive groups: 0

Topological Properties
Globularity: 0.0238443	Sterimol/B1: 3.3424	Sterimol/B2: 3.40798	Sterimol/B3: 3.46027
Sterimol/B4: 8.58482	Sterimol/L: 18.5016

Surface and Volume Properties
Accessible surface: 631.795	Positive charged surface: 448.65	Negative charged surface: 183.145	Volume: 348.625
Hydrophobic surface: 476.096	Hydrophilic surface: 155.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02484652
NCID-ZINC05663825