MMsINC Database Search


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MMsINC code: MMs02329843

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

O=C(C)c1cc(ccc1C)C(C)C

InChI:

InChI=1/C12H16O/c1-8(2)11-6-5-9(3)12(7-11)10(4)13/h5-8H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1697 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -3.67543	SlogP: 3.32102	Reactive groups: 0

Topological Properties
Globularity: 0.112335	Sterimol/B1: 2.66958	Sterimol/B2: 3.59865	Sterimol/B3: 3.64786
Sterimol/B4: 6.35265	Sterimol/L: 11.0585

Surface and Volume Properties
Accessible surface: 402.219	Positive charged surface: 256.023	Negative charged surface: 146.196	Volume: 198.5
Hydrophobic surface: 331.694	Hydrophilic surface: 70.525

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.