MMsINC Database Search


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MMsINC code: MMs00885181

Type: Neutral
Formula: C₁₄H₂₃NO₄

SMILES:

O(CC(O)CN(CCO)CCO)c1ccccc1C

InChI:

InChI=1/C14H23NO4/c1-12-4-2-3-5-14(12)19-11-13(18)10-15(6-8-16)7-9-17/h2-5,13,16-18H,6-11H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8095 kcal/mol

Physical Properties
Molecular Weight: 269.341 g/mol	logS: -0.886	SlogP: 0.02132	Reactive groups: 0

Topological Properties
Globularity: 0.0698757	Sterimol/B1: 2.22522	Sterimol/B2: 2.5727	Sterimol/B3: 4.40331
Sterimol/B4: 6.69532	Sterimol/L: 14.9014

Surface and Volume Properties
Accessible surface: 537.475	Positive charged surface: 410.669	Negative charged surface: 126.806	Volume: 273.625
Hydrophobic surface: 418.843	Hydrophilic surface: 118.632

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00885182
CHEMDIV-ZINC02710201