MMsINC Database Search


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MMsINC code: MMs01406335

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

O(c1ccccc1C(OCC(=O)NC(CCC)C)=O)c1ccccc1

InChI:

InChI=1/C20H23NO4/c1-3-9-15(2)21-19(22)14-24-20(23)17-12-7-8-13-18(17)25-16-10-5-4-6-11-16/h4-8,10-13,15H,3,9,14H2,1-2H3,(H,21,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.6587 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.0933	SlogP: 3.9405	Reactive groups: 0

Topological Properties
Globularity: 0.0514054	Sterimol/B1: 2.17862	Sterimol/B2: 2.41463	Sterimol/B3: 5.23883
Sterimol/B4: 7.84986	Sterimol/L: 19.6285

Surface and Volume Properties
Accessible surface: 656.461	Positive charged surface: 418.236	Negative charged surface: 238.224	Volume: 343.25
Hydrophobic surface: 538.2	Hydrophilic surface: 118.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.