MMsINC Database Search


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MMsINC code: MMs02252051

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1C)C(CCCCC)C

InChI:

InChI=1/C14H22O/c1-4-5-6-7-11(2)13-8-9-14(15)12(3)10-13/h8-11,15H,4-7H2,1-3H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.0606 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.74864	SlogP: 4.38442	Reactive groups: 0

Topological Properties
Globularity: 0.0956083	Sterimol/B1: 2.26981	Sterimol/B2: 3.85202	Sterimol/B3: 4.26107
Sterimol/B4: 5.21532	Sterimol/L: 15.4591

Surface and Volume Properties
Accessible surface: 482.172	Positive charged surface: 342.942	Negative charged surface: 139.23	Volume: 238.25
Hydrophobic surface: 394.268	Hydrophilic surface: 87.904

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.