MMsINC Database Search


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MMsINC code: MMs02265368

Type: Neutral
Formula: C₁₂H₁₈

SMILES:

c1ccccc1CCCCCC

InChI:

InChI=1/C12H18/c1-2-3-4-6-9-12-10-7-5-8-11-12/h5,7-8,10-11H,2-4,6,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3538 kcal/mol

Physical Properties
Molecular Weight: 162.276 g/mol	logS: -4.4349	SlogP: 3.80937	Reactive groups: 0

Topological Properties
Globularity: 0.0680145	Sterimol/B1: 2.10847	Sterimol/B2: 3.61676	Sterimol/B3: 3.62236
Sterimol/B4: 4.02343	Sterimol/L: 14.7877

Surface and Volume Properties
Accessible surface: 427.612	Positive charged surface: 289.612	Negative charged surface: 138	Volume: 196.125
Hydrophobic surface: 404.572	Hydrophilic surface: 23.04

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.