MMsINC Database Search


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MMsINC code: MMs01213200

Type: Neutral
Formula: C₁₈H₂₁NO₅

SMILES:

O(CC(=O)c1c(C)c(n(C)c1C)C(OC)=O)c1cc(OC)ccc1

InChI:

InChI=1/C18H21NO5/c1-11-16(12(2)19(3)17(11)18(21)23-5)15(20)10-24-14-8-6-7-13(9-14)22-4/h6-9H,10H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1901 kcal/mol

Physical Properties
Molecular Weight: 331.368 g/mol	logS: -2.93063	SlogP: 3.05804	Reactive groups: 0

Topological Properties
Globularity: 0.0538821	Sterimol/B1: 2.11969	Sterimol/B2: 3.33885	Sterimol/B3: 5.28756
Sterimol/B4: 7.26577	Sterimol/L: 19.7879

Surface and Volume Properties
Accessible surface: 609.82	Positive charged surface: 429.64	Negative charged surface: 180.18	Volume: 322.375
Hydrophobic surface: 521.617	Hydrophilic surface: 88.203

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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: no related molecules available.