MMsINC Database Search


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MMsINC code: MMs02250069

Type: Neutral
Formula: C₁₇H₂₂N₂O₄

SMILES:

O(C(=O)c1c(c[nH]c1Cc1[nH]cc(C)c1C(OCC)=O)C)CC

InChI:

InChI=1/C17H22N2O4/c1-5-22-16(20)14-10(3)8-18-12(14)7-13-15(11(4)9-19-13)17(21)23-6-2/h8-9,18-19H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.281 kcal/mol

Physical Properties
Molecular Weight: 318.373 g/mol	logS: -2.11891	SlogP: 2.90381	Reactive groups: 0

Topological Properties
Globularity: 0.112982	Sterimol/B1: 2.76024	Sterimol/B2: 4.76541	Sterimol/B3: 4.90751
Sterimol/B4: 5.90663	Sterimol/L: 15.1168

Surface and Volume Properties
Accessible surface: 589.606	Positive charged surface: 379.988	Negative charged surface: 209.617	Volume: 315.375
Hydrophobic surface: 416.634	Hydrophilic surface: 172.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.