MMsINC Database Search


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MMsINC code: MMs01707845

Type: Neutral
Formula: C₂₀H₂₃NO₃

SMILES:

O1c2cc(ccc2OC1)C(=O)N(Cc1ccc(cc1)C(C)(C)C)C

InChI:

InChI=1/C20H23NO3/c1-20(2,3)16-8-5-14(6-9-16)12-21(4)19(22)15-7-10-17-18(11-15)24-13-23-17/h5-11H,12-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.864 kcal/mol

Physical Properties
Molecular Weight: 325.408 g/mol	logS: -5.1676	SlogP: 4.2514	Reactive groups: 0

Topological Properties
Globularity: 0.0780136	Sterimol/B1: 3.06727	Sterimol/B2: 3.97333	Sterimol/B3: 4.70313
Sterimol/B4: 5.58393	Sterimol/L: 16.8212

Surface and Volume Properties
Accessible surface: 584.092	Positive charged surface: 396.738	Negative charged surface: 187.354	Volume: 325.375
Hydrophobic surface: 441.733	Hydrophilic surface: 142.359

Pharmacophoric Properties
Hydrogen bond donors: 0	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.