MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01637216

Type: Neutral
Formula: C₂₀H₂₃NO₄

SMILES:

Oc1c(cccc1C)C(OCC(=O)Nc1ccc(cc1)C(CC)C)=O

InChI:

InChI=1/C20H23NO4/c1-4-13(2)15-8-10-16(11-9-15)21-18(22)12-25-20(24)17-7-5-6-14(3)19(17)23/h5-11,13,23H,4,12H2,1-3H3,(H,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7501 kcal/mol

Physical Properties
Molecular Weight: 341.407 g/mol	logS: -5.58114	SlogP: 4.00962	Reactive groups: 0

Topological Properties
Globularity: 0.0191255	Sterimol/B1: 2.4644	Sterimol/B2: 3.23078	Sterimol/B3: 4.28869
Sterimol/B4: 5.81245	Sterimol/L: 20.9314

Surface and Volume Properties
Accessible surface: 644.075	Positive charged surface: 414.323	Negative charged surface: 229.753	Volume: 339.5
Hydrophobic surface: 491.094	Hydrophilic surface: 152.981

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.