MMsINC Database Search


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MMsINC code: MMs01276344

Type: Neutral
Formula: C₂₀H₂₃NO₅

SMILES:

O(C)c1cccc(C(OCC(=O)NC(CCc2ccccc2)C)=O)c1O

InChI:

InChI=1/C20H23NO5/c1-14(11-12-15-7-4-3-5-8-15)21-18(22)13-26-20(24)16-9-6-10-17(25-2)19(16)23/h3-10,14,23H,11-13H2,1-2H3,(H,21,22)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1838 kcal/mol

Physical Properties
Molecular Weight: 357.406 g/mol	logS: -3.98596	SlogP: 2.69507	Reactive groups: 0

Topological Properties
Globularity: 0.0393897	Sterimol/B1: 2.19782	Sterimol/B2: 2.50194	Sterimol/B3: 4.86203
Sterimol/B4: 7.65442	Sterimol/L: 21.6674

Surface and Volume Properties
Accessible surface: 674.368	Positive charged surface: 445.989	Negative charged surface: 228.379	Volume: 347.25
Hydrophobic surface: 530.442	Hydrophilic surface: 143.926

Pharmacophoric Properties
Hydrogen bond donors: 2	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.