MMsINC Database Search


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MMsINC code: MMs01637215

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.8034 kcal/mol

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

Topological Properties
Globularity: 0.0194429	Sterimol/B1: 2.33167	Sterimol/B2: 4.29366	Sterimol/B3: 4.31041
Sterimol/B4: 4.65421	Sterimol/L: 21.4137

Surface and Volume Properties
Accessible surface: 644.019	Positive charged surface: 411.237	Negative charged surface: 232.782	Volume: 339.875
Hydrophobic surface: 490.303	Hydrophilic surface: 153.716

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

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Ions/Tautomers related molecules: no related molecules available.