MMsINC Database Search


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MMsINC code: MMs02997227

Type: Neutral
Formula: C₁₅H₂₀O

SMILES:

O=C(C(CC=C(C)C)(C)C)c1ccccc1

InChI:

InChI=1/C15H20O/c1-12(2)10-11-15(3,4)14(16)13-8-6-5-7-9-13/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.9714 kcal/mol

Physical Properties
Molecular Weight: 216.324 g/mol	logS: -3.6411	SlogP: 4.2518	Reactive groups: 0

Topological Properties
Globularity: 0.0857865	Sterimol/B1: 2.46499	Sterimol/B2: 2.52615	Sterimol/B3: 4.52922
Sterimol/B4: 5.19339	Sterimol/L: 14.4078

Surface and Volume Properties
Accessible surface: 456.956	Positive charged surface: 268.983	Negative charged surface: 187.973	Volume: 241.875
Hydrophobic surface: 389.812	Hydrophilic surface: 67.144

Pharmacophoric Properties
Hydrogen bond donors: 0	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.