MMsINC Database Search


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MMsINC code: MMs02187594

Type: Ionized
Formula: C₁₃H₁₉O₃-

SMILES:

OC1/C(/C2CCC1(C)C2(C)C)=C\CC(=O)[O-]

InChI:

InChI=1/C13H20O3/c1-12(2)9-6-7-13(12,3)11(16)8(9)4-5-10(14)15/h4,9,11,16H,5-7H2,1-3H3,(H,14,15)/p-1/b8-4-/t9-,11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0258 kcal/mol

Physical Properties
Molecular Weight: 223.292 g/mol	logS: -2.32308	SlogP: 0.8698	Reactive groups: 0

Topological Properties
Globularity: 0.304249	Sterimol/B1: 2.49356	Sterimol/B2: 2.80812	Sterimol/B3: 5.3912
Sterimol/B4: 5.70633	Sterimol/L: 12.0403

Surface and Volume Properties
Accessible surface: 422.752	Positive charged surface: 268.688	Negative charged surface: 154.064	Volume: 226.125
Hydrophobic surface: 257.83	Hydrophilic surface: 164.922

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02187593
MDPI-ZINC04701291