MMsINC Database Search


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MMsINC code: MMs02719998

Type: Neutral
Formula: C₂₂H₂₃NO₅

SMILES:

O1c2c(C=C(C(=O)NC(C)c3ccc(OCC)cc3)C1=O)cccc2OCC

InChI:

InChI=1/C22H23NO5/c1-4-26-17-11-9-15(10-12-17)14(3)23-21(24)18-13-16-7-6-8-19(27-5-2)20(16)28-22(18)25/h6-14H,4-5H2,1-3H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5825 kcal/mol

Physical Properties
Molecular Weight: 381.428 g/mol	logS: -5.80345	SlogP: 3.7593	Reactive groups: 0

Topological Properties
Globularity: 0.0333647	Sterimol/B1: 2.57169	Sterimol/B2: 2.65961	Sterimol/B3: 4.5761
Sterimol/B4: 8.63172	Sterimol/L: 18.5077

Surface and Volume Properties
Accessible surface: 689.636	Positive charged surface: 438.106	Negative charged surface: 251.53	Volume: 367.5
Hydrophobic surface: 528.655	Hydrophilic surface: 160.981

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.