MMsINC Database Search


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MMsINC code: MMs03763541

Type: Ionized
Formula: C₁₀H₁₇O₃-

SMILES:

OC1CC(CC(=O)[O-])C(C)(C)C1C

InChI:

InChI=1/C10H18O3/c1-6-8(11)4-7(5-9(12)13)10(6,2)3/h6-8,11H,4-5H2,1-3H3,(H,12,13)/p-1/t6-,7+,8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4341 kcal/mol

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

Topological Properties
Globularity: 0.290884	Sterimol/B1: 3.26496	Sterimol/B2: 3.72134	Sterimol/B3: 3.86373
Sterimol/B4: 4.2944	Sterimol/L: 11.3456

Surface and Volume Properties
Accessible surface: 372.004	Positive charged surface: 235.003	Negative charged surface: 137	Volume: 189.375
Hydrophobic surface: 203.072	Hydrophilic surface: 168.932

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:

MMs03763540
PUBCHEM-ZINC06488766