MMsINC Database Search


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MMsINC code: MMs02369093

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1cc(C)c(cc1CO)C

InChI:

InChI=1/C9H12O2/c1-6-3-8(5-10)9(11)4-7(6)2/h3-4,10-11H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9591 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.74179	SlogP: 1.76774	Reactive groups: 0

Topological Properties
Globularity: 0.0424585	Sterimol/B1: 2.20879	Sterimol/B2: 2.31469	Sterimol/B3: 2.60604
Sterimol/B4: 6.05959	Sterimol/L: 10.1421

Surface and Volume Properties
Accessible surface: 350.895	Positive charged surface: 234.042	Negative charged surface: 116.853	Volume: 156.875
Hydrophobic surface: 252.441	Hydrophilic surface: 98.454

Pharmacophoric Properties
Hydrogen bond donors: 2	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.