MMsINC Database Search


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MMsINC code: MMs02400530

Type: Neutral
Formula: C₁₀H₁₂O₂

SMILES:

O1c2c(CC1(C)C)cc(O)cc2

InChI:

InChI=1/C10H12O2/c1-10(2)6-7-5-8(11)3-4-9(7)12-10/h3-5,11H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.7823 kcal/mol

Physical Properties
Molecular Weight: 164.204 g/mol	logS: -1.9116	SlogP: 2.10567	Reactive groups: 0

Topological Properties
Globularity: 0.134227	Sterimol/B1: 2.08263	Sterimol/B2: 3.77515	Sterimol/B3: 4.04248
Sterimol/B4: 4.8485	Sterimol/L: 10.9809

Surface and Volume Properties
Accessible surface: 356.636	Positive charged surface: 229.955	Negative charged surface: 126.68	Volume: 166.875
Hydrophobic surface: 257.003	Hydrophilic surface: 99.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.