MMsINC Database Search


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MMsINC code: MMs00252901

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

o1cccc1C(OC(C(=O)NC1CCCCC1)c1ccccc1OC)=O

InChI:

InChI=1/C20H23NO5/c1-24-16-11-6-5-10-15(16)18(26-20(23)17-12-7-13-25-17)19(22)21-14-8-3-2-4-9-14/h5-7,10-14,18H,2-4,8-9H2,1H3,(H,21,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2409 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -4.98017	SlogP: 3.7307	Reactive groups: 0

Topological Properties
Globularity: 0.114238	Sterimol/B1: 2.38255	Sterimol/B2: 2.9748	Sterimol/B3: 6.39301
Sterimol/B4: 8.41437	Sterimol/L: 16.8267

Surface and Volume Properties
Accessible surface: 634.096	Positive charged surface: 406.953	Negative charged surface: 227.142	Volume: 343.875
Hydrophobic surface: 562.247	Hydrophilic surface: 71.849

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.