MMsINC Database Search


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MMsINC code: MMs02179926

Type: Ionized
Formula: C₁₂H₁₇O₃-

SMILES:

O=C1C2(CCC(C2(C)C)C1CC(=O)[O-])C

InChI:

InChI=1/C12H18O3/c1-11(2)8-4-5-12(11,3)10(15)7(8)6-9(13)14/h7-8H,4-6H2,1-3H3,(H,13,14)/p-1/t7-,8-,12+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.7489 kcal/mol

Physical Properties
Molecular Weight: 209.265 g/mol	logS: -2.09804	SlogP: 0.7678	Reactive groups: 0

Topological Properties
Globularity: 0.417791	Sterimol/B1: 2.16463	Sterimol/B2: 3.65927	Sterimol/B3: 4.97925
Sterimol/B4: 6.2002	Sterimol/L: 11.1712

Surface and Volume Properties
Accessible surface: 390.571	Positive charged surface: 236.619	Negative charged surface: 153.952	Volume: 208.375
Hydrophobic surface: 229.753	Hydrophilic surface: 160.818

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02179925
MDPI-ZINC03846445