MMsINC Database Search


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MMsINC code: MMs01935989

Type: Neutral
Formula: C₁₈H₂₂N₂O₄

SMILES:

O(C)c1cc2[nH]c(cc2cc1)C(=O)N1CC(CCC1)C(OCC)=O

InChI:

InChI=1/C18H22N2O4/c1-3-24-18(22)13-5-4-8-20(11-13)17(21)16-9-12-6-7-14(23-2)10-15(12)19-16/h6-7,9-10,13,19H,3-5,8,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0104 kcal/mol

Physical Properties
Molecular Weight: 330.384 g/mol	logS: -2.96246	SlogP: 2.5918	Reactive groups: 0

Topological Properties
Globularity: 0.0255419	Sterimol/B1: 2.44312	Sterimol/B2: 3.03524	Sterimol/B3: 3.27339
Sterimol/B4: 6.44308	Sterimol/L: 20.2315

Surface and Volume Properties
Accessible surface: 604.832	Positive charged surface: 423.293	Negative charged surface: 176.136	Volume: 315.375
Hydrophobic surface: 488.942	Hydrophilic surface: 115.89

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.