MMsINC Database Search


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MMsINC code: MMs02254760

Type: Ionized
Formula: C₁₄H₁₇O₂-

SMILES:

O=C([O-])CC1(CCCC1c1ccccc1)C

InChI:

InChI=1/C14H18O2/c1-14(10-13(15)16)9-5-8-12(14)11-6-3-2-4-7-11/h2-4,6-7,12H,5,8-10H2,1H3,(H,15,16)/p-1/t12-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7382 kcal/mol

Physical Properties
Molecular Weight: 217.288 g/mol	logS: -4.03218	SlogP: 2.1004	Reactive groups: 0

Topological Properties
Globularity: 0.234558	Sterimol/B1: 2.06429	Sterimol/B2: 4.03614	Sterimol/B3: 5.00115
Sterimol/B4: 5.72945	Sterimol/L: 11.621

Surface and Volume Properties
Accessible surface: 423.92	Positive charged surface: 255.358	Negative charged surface: 168.562	Volume: 229.625
Hydrophobic surface: 329.011	Hydrophilic surface: 94.909

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

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:

MMs02254759
NCID-ZINC01601900