MMsINC Database Search


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MMsINC code: MMs00268647

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O1CCc2c(cccc2)C1CNC(=O)c1cc(OC)c(OC)c(OC)c1

InChI:

InChI=1/C20H23NO5/c1-23-16-10-14(11-17(24-2)19(16)25-3)20(22)21-12-18-15-7-5-4-6-13(15)8-9-26-18/h4-7,10-11,18H,8-9,12H2,1-3H3,(H,21,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.049 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.77656	SlogP: 2.85167	Reactive groups: 0

Topological Properties
Globularity: 0.0366	Sterimol/B1: 2.03433	Sterimol/B2: 3.27673	Sterimol/B3: 3.79748
Sterimol/B4: 9.00384	Sterimol/L: 18.1878

Surface and Volume Properties
Accessible surface: 644.229	Positive charged surface: 491.989	Negative charged surface: 152.24	Volume: 342.75
Hydrophobic surface: 577.077	Hydrophilic surface: 67.152

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.