MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02392854

Type: Ionized
Formula: C₁₀H₁₇O₃-

SMILES:

OC(C)C1CC(CC(=O)[O-])C1(C)C

InChI:

InChI=1/C10H18O3/c1-6(11)8-4-7(5-9(12)13)10(8,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+,8+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9679 kcal/mol

Physical Properties
Molecular Weight: 185.243 g/mol	logS: -1.5889	SlogP: 0.1695	Reactive groups: 0

Topological Properties
Globularity: 0.285119	Sterimol/B1: 2.99823	Sterimol/B2: 3.25495	Sterimol/B3: 3.82636
Sterimol/B4: 5.83064	Sterimol/L: 11.3077

Surface and Volume Properties
Accessible surface: 384.897	Positive charged surface: 207.404	Negative charged surface: 134.869	Volume: 191.75
Hydrophobic surface: 216.177	Hydrophilic surface: 168.72

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:

MMs02392853
NCID-ZINC04683205