MMsINC Database Search


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MMsINC code: MMs03293162

Type: Neutral
Formula: C₁₀H₁₆O₂

SMILES:

o1cccc1C(O)CCCCC

InChI:

InChI=1/C10H16O2/c1-2-3-4-6-9(11)10-7-5-8-12-10/h5,7-9,11H,2-4,6H2,1H3/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.4312 kcal/mol

Physical Properties
Molecular Weight: 168.236 g/mol	logS: -2.98211	SlogP: 2.9888	Reactive groups: 0

Topological Properties
Globularity: 0.0755502	Sterimol/B1: 2.57824	Sterimol/B2: 2.78911	Sterimol/B3: 3.71687
Sterimol/B4: 4.42836	Sterimol/L: 14.0326

Surface and Volume Properties
Accessible surface: 409.757	Positive charged surface: 270.016	Negative charged surface: 139.74	Volume: 186.375
Hydrophobic surface: 337.656	Hydrophilic surface: 72.101

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: no related molecules available.