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MMsINC code: MMs01336770

Type: Neutral
Formula: C₂₀H₂₀N₂O₄

SMILES:

O(C(=O)c1cc(NC(=O)C)ccc1)CC(=O)N1c2c(CC1C)cccc2

InChI:

InChI=1/C20H20N2O4/c1-13-10-15-6-3-4-9-18(15)22(13)19(24)12-26-20(25)16-7-5-8-17(11-16)21-14(2)23/h3-9,11,13H,10,12H2,1-2H3,(H,21,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.78 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -4.37758	SlogP: 2.77957	Reactive groups: 0

Topological Properties
Globularity: 0.0130399	Sterimol/B1: 2.43679	Sterimol/B2: 2.89997	Sterimol/B3: 3.58916
Sterimol/B4: 8.17827	Sterimol/L: 18.0641

Surface and Volume Properties
Accessible surface: 631.451	Positive charged surface: 377.232	Negative charged surface: 254.219	Volume: 334.875
Hydrophobic surface: 491.35	Hydrophilic surface: 140.101

Pharmacophoric Properties
Hydrogen bond donors: 1	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.