MMsINC Database Search


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MMsINC code: MMs01259889

Type: Neutral
Formula: C₂₁H₂₃NO₄

SMILES:

O1c2c(ccc(OCC(=O)c3cc(n(C)c3C)C)c2)C(=CC1=O)CCC

InChI:

InChI=1/C21H23NO4/c1-5-6-15-10-21(24)26-20-11-16(7-8-17(15)20)25-12-19(23)18-9-13(2)22(4)14(18)3/h7-11H,5-6,12H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.3721 kcal/mol

Physical Properties
Molecular Weight: 353.418 g/mol	logS: -5.24548	SlogP: 4.36534	Reactive groups: 0

Topological Properties
Globularity: 0.0149575	Sterimol/B1: 2.00713	Sterimol/B2: 2.45087	Sterimol/B3: 3.25226
Sterimol/B4: 8.54967	Sterimol/L: 17.8559

Surface and Volume Properties
Accessible surface: 641.643	Positive charged surface: 408.236	Negative charged surface: 233.407	Volume: 347.375
Hydrophobic surface: 502.938	Hydrophilic surface: 138.705

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.