MMsINC Database Search


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MMsINC code: MMs02637646

Type: Neutral
Formula: C₁₃H₁₈NO₄+

SMILES:

O1Cc2c(COC1C)c[n+](C)c(C)c2OC(=O)C

InChI:

InChI=1/C13H18NO4/c1-8-13(18-9(2)15)12-7-17-10(3)16-6-11(12)5-14(8)4/h5,10H,6-7H2,1-4H3/q+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6023 kcal/mol

Physical Properties
Molecular Weight: 252.29 g/mol	logS: -1.25245	SlogP: 2.02962	Reactive groups: 0

Topological Properties
Globularity: 0.112674	Sterimol/B1: 2.79158	Sterimol/B2: 4.22393	Sterimol/B3: 4.78194
Sterimol/B4: 6.503	Sterimol/L: 12.2058

Surface and Volume Properties
Accessible surface: 472.61	Positive charged surface: 352.915	Negative charged surface: 119.695	Volume: 244.125
Hydrophobic surface: 332.605	Hydrophilic surface: 140.005

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