MMsINC Database Search


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MMsINC code: MMs02385046

Type: Neutral
Formula: C₁₂H₂₀O₂

SMILES:

OC(=O)CCCCCC1CCCC=C1

InChI:

InChI=1/C12H20O2/c13-12(14)10-6-2-5-9-11-7-3-1-4-8-11/h3,7,11H,1-2,4-6,8-10H2,(H,13,14)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.32823 kcal/mol

Physical Properties
Molecular Weight: 196.29 g/mol	logS: -3.16613	SlogP: 3.3778	Reactive groups: 0

Topological Properties
Globularity: 0.0437126	Sterimol/B1: 2.58151	Sterimol/B2: 3.15494	Sterimol/B3: 3.38478
Sterimol/B4: 4.63202	Sterimol/L: 15.6433

Surface and Volume Properties
Accessible surface: 454.679	Positive charged surface: 333.263	Negative charged surface: 121.416	Volume: 216
Hydrophobic surface: 327.183	Hydrophilic surface: 127.496

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs02385047
NCID-ZINC04404117