MMsINC Database Search


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MMsINC code: MMs00025621

Type: Neutral
Formula: C₉H₁₂O

SMILES:

OC(C)c1cc(ccc1)C

InChI:

InChI=1/C9H12O/c1-7-4-3-5-9(6-7)8(2)10/h3-6,8,10H,1-2H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.8135 kcal/mol

Physical Properties
Molecular Weight: 136.194 g/mol	logS: -1.95703	SlogP: 2.14382	Reactive groups: 0

Topological Properties
Globularity: 0.101288	Sterimol/B1: 2.46368	Sterimol/B2: 2.94239	Sterimol/B3: 3.00149
Sterimol/B4: 5.67895	Sterimol/L: 10.3441

Surface and Volume Properties
Accessible surface: 345.468	Positive charged surface: 217.733	Negative charged surface: 127.735	Volume: 151.375
Hydrophobic surface: 277.105	Hydrophilic surface: 68.363

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.