MMsINC Database Search


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MMsINC code: MMs02175105

Type: Ionized
Formula: C₁₀H₁₇O₂-

SMILES:

O=C([O-])CCCC\C=C/C(C)C

InChI:

InChI=1/C10H18O2/c1-9(2)7-5-3-4-6-8-10(11)12/h5,7,9H,3-4,6,8H2,1-2H3,(H,11,12)/p-1/b7-5-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.54165 kcal/mol

Physical Properties
Molecular Weight: 169.244 g/mol	logS: -3.12508	SlogP: 1.5089	Reactive groups: 0

Topological Properties
Globularity: 0.110483	Sterimol/B1: 2.38242	Sterimol/B2: 3.67113	Sterimol/B3: 3.98572
Sterimol/B4: 4.12127	Sterimol/L: 13.5994

Surface and Volume Properties
Accessible surface: 415.148	Positive charged surface: 277.142	Negative charged surface: 138.006	Volume: 191.25
Hydrophobic surface: 263.241	Hydrophilic surface: 151.907

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

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:

MMs02175104
MAYBRIDGE-ZINC04695181