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ENAMINE-ZINC07001043

MMsINC code: MMs01718051

Type: Ionized
Formula: C₂₂H₂₀NO₅-

SMILES:

O1c2cc(\C=C(/CC(=O)[O-])\c3oc4c(n3)cccc4)c(OCC)cc2CC1C

InChI:

InChI=1/C22H21NO5/c1-3-26-19-10-14-8-13(2)27-20(14)11-15(19)9-16(12-21(24)25)22-23-17-6-4-5-7-18(17)28-22/h4-7,9-11,13H,3,8,12H2,1-2H3,(H,24,25)/p-1/b16-9+/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.395 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 378.404 g/mol	logS: -5.18084	SlogP: 3.23047	Reactive groups: 0

Topological Properties
Globularity: 0.0684936	Sterimol/B1: 2.45665	Sterimol/B2: 3.5886	Sterimol/B3: 4.76555
Sterimol/B4: 9.89205	Sterimol/L: 18.4748

Surface and Volume Properties
Accessible surface: 667.257	Positive charged surface: 417.947	Negative charged surface: 249.311	Volume: 358.5
Hydrophobic surface: 502.436	Hydrophilic surface: 164.821

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 2	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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Parent related molecule:

MMs01718050
ENAMINE-ZINC07001043