MMsINC Database Search


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MMsINC code: MMs02220000

Type: Neutral
Formula: C₁₅H₂₄O₂

SMILES:

Oc1cc(cc(O)c1)C(C(CCCCC)C)C

InChI:

InChI=1/C15H24O2/c1-4-5-6-7-11(2)12(3)13-8-14(16)10-15(17)9-13/h8-12,16-17H,4-7H2,1-3H3/t11-,12+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1313 kcal/mol

Physical Properties
Molecular Weight: 236.355 g/mol	logS: -5.25666	SlogP: 4.4177	Reactive groups: 0

Topological Properties
Globularity: 0.154873	Sterimol/B1: 3.36282	Sterimol/B2: 3.7381	Sterimol/B3: 4.4863
Sterimol/B4: 6.74598	Sterimol/L: 13.2056

Surface and Volume Properties
Accessible surface: 507.614	Positive charged surface: 362.317	Negative charged surface: 145.297	Volume: 261.5
Hydrophobic surface: 345.371	Hydrophilic surface: 162.243

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	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

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Ions/Tautomers related molecules: no related molecules available.