MMsINC Database Search


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MMsINC code: MMs01407663

Type: Neutral
Formula: C₂₀H₂₁NO₄

SMILES:

O(Cc1cc(ccc1)C)c1ccccc1C(OCC(=O)NC1CC1)=O

InChI:

InChI=1/C20H21NO4/c1-14-5-4-6-15(11-14)12-24-18-8-3-2-7-17(18)20(23)25-13-19(22)21-16-9-10-16/h2-8,11,16H,9-10,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.9172 kcal/mol

Physical Properties
Molecular Weight: 339.391 g/mol	logS: -4.78376	SlogP: 3.27582	Reactive groups: 0

Topological Properties
Globularity: 0.0562524	Sterimol/B1: 2.32187	Sterimol/B2: 2.54015	Sterimol/B3: 6.058
Sterimol/B4: 10.2263	Sterimol/L: 17.6123

Surface and Volume Properties
Accessible surface: 656.681	Positive charged surface: 409.443	Negative charged surface: 247.239	Volume: 336.75
Hydrophobic surface: 526.391	Hydrophilic surface: 130.29

Pharmacophoric Properties
Hydrogen bond donors: 1	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.