MMsINC Database Search


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MMsINC code: MMs03023536

Type: Neutral
Formula: C₁₃H₂₀O

SMILES:

Oc1c(cccc1CCCC)C(C)C

InChI:

InChI=1/C13H20O/c1-4-5-7-11-8-6-9-12(10(2)3)13(11)14/h6,8-10,14H,4-5,7H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.9337 kcal/mol

Physical Properties
Molecular Weight: 192.302 g/mol	logS: -3.91997	SlogP: 3.85817	Reactive groups: 0

Topological Properties
Globularity: 0.108207	Sterimol/B1: 2.51631	Sterimol/B2: 2.67572	Sterimol/B3: 4.22883
Sterimol/B4: 5.81036	Sterimol/L: 13.6642

Surface and Volume Properties
Accessible surface: 449.018	Positive charged surface: 316.348	Negative charged surface: 132.669	Volume: 222.5
Hydrophobic surface: 354.711	Hydrophilic surface: 94.307

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.