MMsINC Database Search


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MMsINC code: MMs02326036

Type: Ionized
Formula: C₁₃H₁₇O₃-

SMILES:

O(C(C(=O)[O-])C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C13H18O3/c1-4-9(2)11-5-7-12(8-6-11)16-10(3)13(14)15/h5-10H,4H2,1-3H3,(H,14,15)/p-1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.0872 kcal/mol

Physical Properties
Molecular Weight: 221.276 g/mol	logS: -4.03834	SlogP: 1.7173	Reactive groups: 0

Topological Properties
Globularity: 0.0794409	Sterimol/B1: 2.52304	Sterimol/B2: 2.8841	Sterimol/B3: 3.70868
Sterimol/B4: 4.73092	Sterimol/L: 14.7713

Surface and Volume Properties
Accessible surface: 464.698	Positive charged surface: 281.159	Negative charged surface: 183.539	Volume: 229.75
Hydrophobic surface: 314.644	Hydrophilic surface: 150.054

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02326035
NCID-ZINC01694963