MMsINC Database Search


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MMsINC code: MMs02214993

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

Oc1c(O)c(ccc1C(C)C)C

InChI:

InChI=1/C10H14O2/c1-6(2)8-5-4-7(3)9(11)10(8)12/h4-6,11-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.3072 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -2.01236	SlogP: 2.52962	Reactive groups: 0

Topological Properties
Globularity: 0.132331	Sterimol/B1: 3.28292	Sterimol/B2: 3.49591	Sterimol/B3: 3.75104
Sterimol/B4: 4.88132	Sterimol/L: 10.8962

Surface and Volume Properties
Accessible surface: 373.718	Positive charged surface: 250.556	Negative charged surface: 123.162	Volume: 175.125
Hydrophobic surface: 252.892	Hydrophilic surface: 120.826

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.