MMsINC Database Search


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MMsINC code: MMs02825720

Type: Neutral
Formula: C₁₀H₁₂O

SMILES:

O=CC(C)c1ccc(cc1)C

InChI:

InChI=1/C10H12O/c1-8-3-5-10(6-4-8)9(2)7-11/h3-7,9H,1-2H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9733 kcal/mol

Physical Properties
Molecular Weight: 148.205 g/mol	logS: -2.12815	SlogP: 2.29742	Reactive groups: 1

Topological Properties
Globularity: 0.125204	Sterimol/B1: 3.41565	Sterimol/B2: 3.52231	Sterimol/B3: 3.88658
Sterimol/B4: 4.06845	Sterimol/L: 10.8884

Surface and Volume Properties
Accessible surface: 360.041	Positive charged surface: 214.44	Negative charged surface: 145.601	Volume: 164.125
Hydrophobic surface: 283.058	Hydrophilic surface: 76.983

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.