MMsINC Database Search


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MMsINC code: MMs03378951

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O=C1C2CC=CC1C2(C)C

InChI:

InChI=1/C9H12O/c1-9(2)6-4-3-5-7(9)8(6)10/h3-4,6-7H,5H2,1-2H3/t6-,7+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0906 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.35248	SlogP: 1.7876	Reactive groups: 0

Topological Properties
Globularity: 0.478917	Sterimol/B1: 3.35535	Sterimol/B2: 3.7131	Sterimol/B3: 3.85536
Sterimol/B4: 4.65408	Sterimol/L: 8.86375

Surface and Volume Properties
Accessible surface: 313.807	Positive charged surface: 170.175	Negative charged surface: 108.157	Volume: 146.375
Hydrophobic surface: 209.53	Hydrophilic surface: 104.277

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.