MMsINC Database Search


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MMsINC code: MMs02217943

Type: Neutral
Formula: C₉H₁₂O₂

SMILES:

Oc1c(cccc1O)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3237 kcal/mol

Physical Properties
Molecular Weight: 152.193 g/mol	logS: -1.85189	SlogP: 2.2212	Reactive groups: 0

Topological Properties
Globularity: 0.186682	Sterimol/B1: 2.37197	Sterimol/B2: 4.06723	Sterimol/B3: 4.31673
Sterimol/B4: 4.87224	Sterimol/L: 9.87072

Surface and Volume Properties
Accessible surface: 349.311	Positive charged surface: 228.32	Negative charged surface: 120.992	Volume: 156.25
Hydrophobic surface: 220.989	Hydrophilic surface: 128.322

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.