MMsINC Database Search


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MMsINC code: MMs03458581

Type: Neutral
Formula: C₁₂H₁₆O

SMILES:

OC(\C=C\c1ccccc1)(CC)C

InChI:

InChI=1/C12H16O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-10,13H,3H2,1-2H3/b10-9+/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9515 kcal/mol

Physical Properties
Molecular Weight: 176.259 g/mol	logS: -2.51791	SlogP: 2.8608	Reactive groups: 0

Topological Properties
Globularity: 0.0799875	Sterimol/B1: 2.53656	Sterimol/B2: 3.78015	Sterimol/B3: 3.94822
Sterimol/B4: 4.67137	Sterimol/L: 13.2837

Surface and Volume Properties
Accessible surface: 413.264	Positive charged surface: 250.711	Negative charged surface: 162.553	Volume: 198
Hydrophobic surface: 341.879	Hydrophilic surface: 71.385

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.