MMsINC Database Search


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MMsINC code: MMs00012758

Type: Neutral
Formula: C₉H₁₀O

SMILES:

O=CC(C)c1ccccc1

InChI:

InChI=1/C9H10O/c1-8(7-10)9-5-3-2-4-6-9/h2-8H,1H3/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3252 kcal/mol

Physical Properties
Molecular Weight: 134.178 g/mol	logS: -1.65423	SlogP: 1.989	Reactive groups: 1

Topological Properties
Globularity: 0.192659	Sterimol/B1: 2.39536	Sterimol/B2: 3.64598	Sterimol/B3: 3.94929
Sterimol/B4: 5.01576	Sterimol/L: 9.96892

Surface and Volume Properties
Accessible surface: 327.196	Positive charged surface: 187.691	Negative charged surface: 139.506	Volume: 146.375
Hydrophobic surface: 251.676	Hydrophilic surface: 75.52

Pharmacophoric Properties
Hydrogen bond donors: 0	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.