MMsINC Database Search


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MMsINC code: MMs03379014

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O=C1C2CC(C=C1)C2(C)C

InChI:

InChI=1/C9H12O/c1-9(2)6-3-4-8(10)7(9)5-6/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)=51.6992 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.98578	SlogP: 1.7876	Reactive groups: 1

Topological Properties
Globularity: 0.462271	Sterimol/B1: 2.04769	Sterimol/B2: 3.57074	Sterimol/B3: 4.10619
Sterimol/B4: 5.5889	Sterimol/L: 8.89778

Surface and Volume Properties
Accessible surface: 311.122	Positive charged surface: 135.733	Negative charged surface: 96.8961	Volume: 145.375
Hydrophobic surface: 223.088	Hydrophilic surface: 88.034

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.