MMsINC Database Search


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MMsINC code: MMs01176609

Type: Neutral
Formula: C₂₂H₂₁NO₅

SMILES:

O1C(CC(=O)C=C1C(=O)N(Cc1c2OCOc2ccc1)c1ccccc1)(C)C

InChI:

InChI=1/C22H21NO5/c1-22(2)12-17(24)11-19(28-22)21(25)23(16-8-4-3-5-9-16)13-15-7-6-10-18-20(15)27-14-26-18/h3-11H,12-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=214.278 kcal/mol

Physical Properties
Molecular Weight: 379.412 g/mol	logS: -4.81274	SlogP: 3.8668	Reactive groups: 1

Topological Properties
Globularity: 0.108388	Sterimol/B1: 3.61512	Sterimol/B2: 4.01733	Sterimol/B3: 4.03394
Sterimol/B4: 6.95714	Sterimol/L: 14.6733

Surface and Volume Properties
Accessible surface: 586.816	Positive charged surface: 357.083	Negative charged surface: 229.733	Volume: 352.5
Hydrophobic surface: 433.029	Hydrophilic surface: 153.787

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 5	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.