MMsINC Database Search


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MMsINC code: MMs03373648

Type: Neutral
Formula: C₁₄H₂₂O

SMILES:

Oc1ccc(cc1CC(C)C)CC(C)C

InChI:

InChI=1/C14H22O/c1-10(2)7-12-5-6-14(15)13(9-12)8-11(3)4/h5-6,9-11,15H,7-8H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2094 kcal/mol

Physical Properties
Molecular Weight: 206.329 g/mol	logS: -4.74864	SlogP: 3.78914	Reactive groups: 0

Topological Properties
Globularity: 0.113384	Sterimol/B1: 2.69545	Sterimol/B2: 3.29718	Sterimol/B3: 3.70716
Sterimol/B4: 6.44137	Sterimol/L: 13.0275

Surface and Volume Properties
Accessible surface: 455.893	Positive charged surface: 322.071	Negative charged surface: 133.822	Volume: 237.125
Hydrophobic surface: 346.887	Hydrophilic surface: 109.006

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.