MMsINC Database Search


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MMsINC code: MMs02878381

Type: Neutral
Formula: C₁₄H₂₀O

SMILES:

o1cc(cc1C=1C(CCCC=1C)(C)C)C

InChI:

InChI=1/C14H20O/c1-10-8-12(15-9-10)13-11(2)6-5-7-14(13,3)4/h8-9H,5-7H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.2463 kcal/mol

Physical Properties
Molecular Weight: 204.313 g/mol	logS: -4.4033	SlogP: 4.57162	Reactive groups: 0

Topological Properties
Globularity: 0.159026	Sterimol/B1: 3.04551	Sterimol/B2: 3.86094	Sterimol/B3: 4.41576
Sterimol/B4: 4.82963	Sterimol/L: 12.4938

Surface and Volume Properties
Accessible surface: 432.642	Positive charged surface: 294.973	Negative charged surface: 137.669	Volume: 227.375
Hydrophobic surface: 391.574	Hydrophilic surface: 41.068

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.