MMsINC Database Search


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MMsINC code: MMs02235826

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

OC(C(C(=O)[O-])(C)c1ccccc1)CCC

InChI:

InChI=1/C13H18O3/c1-3-7-11(14)13(2,12(15)16)10-8-5-4-6-9-10/h4-6,8-9,11,14H,3,7H2,1-2H3,(H,15,16)/p-1/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8769 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -2.59419	SlogP: 0.8552	Reactive groups: 0

Topological Properties
Globularity: 0.0965409	Sterimol/B1: 3.67181	Sterimol/B2: 4.05041	Sterimol/B3: 4.07029
Sterimol/B4: 4.63617	Sterimol/L: 13.8367

Surface and Volume Properties
Accessible surface: 443.194	Positive charged surface: 254.831	Negative charged surface: 188.363	Volume: 229.125
Hydrophobic surface: 320.743	Hydrophilic surface: 122.451

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs02235825
NCID-ZINC01577598