MMsINC Database Search


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MMsINC code: MMs02352304

Type: Neutral
Formula: C₉H₁₂O

SMILES:

O=C1C=C(C=CC1(C)C)C

InChI:

InChI=1/C9H12O/c1-7-4-5-9(2,3)8(10)6-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.2355 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.69823	SlogP: 2.0978	Reactive groups: 1

Topological Properties
Globularity: 0.192973	Sterimol/B1: 3.61652	Sterimol/B2: 3.62009	Sterimol/B3: 3.73272
Sterimol/B4: 4.11107	Sterimol/L: 9.3681

Surface and Volume Properties
Accessible surface: 334.136	Positive charged surface: 204.62	Negative charged surface: 129.515	Volume: 151.375
Hydrophobic surface: 257.323	Hydrophilic surface: 76.813

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.