MMsINC Database Search


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MMsINC code: MMs02171738

Type: Ionized
Formula: C₉H₁₃O₃-

SMILES:

OC1C2CCC(CC2C(=O)[O-])C1

InChI:

InChI=1/C9H14O3/c10-8-4-5-1-2-6(8)7(3-5)9(11)12/h5-8,10H,1-4H2,(H,11,12)/p-1/t5-,6+,7-,8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4775 kcal/mol

Physical Properties
Molecular Weight: 169.2 g/mol	logS: -0.97164	SlogP: -0.4666	Reactive groups: 0

Topological Properties
Globularity: 0.557139	Sterimol/B1: 2.58753	Sterimol/B2: 3.37129	Sterimol/B3: 4.41696
Sterimol/B4: 5.23503	Sterimol/L: 9.34793

Surface and Volume Properties
Accessible surface: 330.438	Positive charged surface: 217	Negative charged surface: 113.438	Volume: 160
Hydrophobic surface: 210.35	Hydrophilic surface: 120.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 4

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:

MMs02171737
MAYBRIDGE-ZINC04368190