MMsINC Database Search


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MMsINC code: MMs03177031

Type: Ionized
Formula: C₁₀H₁₃O₃-

SMILES:

O=C1CC2CCC1(C)C2(C(=O)[O-])C

InChI:

InChI=1/C10H14O3/c1-9-4-3-6(5-7(9)11)10(9,2)8(12)13/h6H,3-5H2,1-2H3,(H,12,13)/p-1/t6-,9+,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1064 kcal/mol

Physical Properties
Molecular Weight: 181.211 g/mol	logS: -1.0676	SlogP: 0.1317	Reactive groups: 0

Topological Properties
Globularity: 0.797892	Sterimol/B1: 2.57481	Sterimol/B2: 3.57614	Sterimol/B3: 3.96147
Sterimol/B4: 5.88171	Sterimol/L: 8.11396

Surface and Volume Properties
Accessible surface: 340.258	Positive charged surface: 197.052	Negative charged surface: 143.206	Volume: 172.5
Hydrophobic surface: 212.67	Hydrophilic surface: 127.588

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:

MMs03177030
PUBCHEM-ZINC04831212