MMsINC Database Search


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MMsINC code: MMs03401180

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1)C(CCCC)CCC

InChI:

InChI=1/C14H22O/c1-3-5-7-12(6-4-2)13-8-10-14(15)11-9-13/h8-12,15H,3-7H2,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.0088 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -5.10339	SlogP: 4.4661	Reactive groups: 0

Topological Properties
Globularity: 0.159376	Sterimol/B1: 3.48085	Sterimol/B2: 3.99254	Sterimol/B3: 4.02539
Sterimol/B4: 7.01899	Sterimol/L: 13.4167

Surface and Volume Properties
Accessible surface: 480.082	Positive charged surface: 350.191	Negative charged surface: 129.891	Volume: 238.5
Hydrophobic surface: 382.242	Hydrophilic surface: 97.84

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.