MMsINC Database Search


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MMsINC code: MMs02229603

Type: Ionized
Formula: C₁₄H₂₀NO₄-

SMILES:

OCCN(CCO)c1ccc(cc1)CCCC(=O)[O-]

InChI:

InChI=1/C14H21NO4/c16-10-8-15(9-11-17)13-6-4-12(5-7-13)2-1-3-14(18)19/h4-7,16-17H,1-3,8-11H2,(H,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.4482 kcal/mol

Physical Properties
Molecular Weight: 266.317 g/mol	logS: -1.59567	SlogP: -0.44983	Reactive groups: 0

Topological Properties
Globularity: 0.082806	Sterimol/B1: 2.96316	Sterimol/B2: 2.96519	Sterimol/B3: 3.91519
Sterimol/B4: 6.1765	Sterimol/L: 15.2232

Surface and Volume Properties
Accessible surface: 509.616	Positive charged surface: 334.192	Negative charged surface: 175.424	Volume: 266.25
Hydrophobic surface: 331.024	Hydrophilic surface: 178.592

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02229602
NCID-ZINC01568885