MMsINC Database Search


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MMsINC code: MMs00290739

Type: Ionized
Formula: C₁₁H₁₇O₃-

SMILES:

OC1CC2(CCC1(C)C2(C)C)C(=O)[O-]

InChI:

InChI=1/C11H18O3/c1-9(2)10(3)4-5-11(9,8(13)14)6-7(10)12/h7,12H,4-6H2,1-3H3,(H,13,14)/p-1/t7-,10+,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1522 kcal/mol

Physical Properties
Molecular Weight: 197.254 g/mol	logS: -1.68863	SlogP: 0.3136	Reactive groups: 0

Topological Properties
Globularity: 0.726785	Sterimol/B1: 2.38119	Sterimol/B2: 2.75019	Sterimol/B3: 5.06412
Sterimol/B4: 5.57065	Sterimol/L: 9.90629

Surface and Volume Properties
Accessible surface: 357.177	Positive charged surface: 223.544	Negative charged surface: 133.634	Volume: 195.25
Hydrophobic surface: 214.229	Hydrophilic surface: 142.948

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:

MMs00290738
ASINEX-ZINC03865366