MMsINC Database Search


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MMsINC code: MMs02639867

Type: Neutral
Formula: C₁₄H₂₀NO₄+

SMILES:

O1Cc2c(COC1(C)C)c[n+](C)c(C)c2OC(=O)C

InChI:

InChI=1/C14H20NO4/c1-9-13(19-10(2)16)12-8-18-14(3,4)17-7-11(12)6-15(9)5/h6H,7-8H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9395 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -1.75489	SlogP: 2.41972	Reactive groups: 0

Topological Properties
Globularity: 0.115384	Sterimol/B1: 3.12657	Sterimol/B2: 4.06602	Sterimol/B3: 4.95391
Sterimol/B4: 6.17395	Sterimol/L: 11.9033

Surface and Volume Properties
Accessible surface: 483.806	Positive charged surface: 357.645	Negative charged surface: 126.161	Volume: 257.625
Hydrophobic surface: 343.722	Hydrophilic surface: 140.084

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.