MMsINC Database Search


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MMsINC code: MMs00236158

Type: Neutral
Formula: C₁₈H₂₃NO₄

SMILES:

O1c2c(N(CC(OC3CCCCC3)=O)C(=O)C1C)cc(cc2)C

InChI:

InChI=1/C18H23NO4/c1-12-8-9-16-15(10-12)19(18(21)13(2)22-16)11-17(20)23-14-6-4-3-5-7-14/h8-10,13-14H,3-7,11H2,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.7086 kcal/mol

Physical Properties
Molecular Weight: 317.385 g/mol	logS: -4.36064	SlogP: 2.98482	Reactive groups: 1

Topological Properties
Globularity: 0.0752885	Sterimol/B1: 2.04635	Sterimol/B2: 3.23637	Sterimol/B3: 4.22745
Sterimol/B4: 8.77886	Sterimol/L: 14.9195

Surface and Volume Properties
Accessible surface: 577.15	Positive charged surface: 392.822	Negative charged surface: 184.328	Volume: 310
Hydrophobic surface: 481.18	Hydrophilic surface: 95.97

Pharmacophoric Properties
Hydrogen bond donors: 0	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.