MMsINC Database Search


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MMsINC code: MMs03233971

Type: Neutral
Formula: C₁₀H₁₄O₂

SMILES:

OC=1CC2C(C=1C(=O)C)C2(C)C

InChI:

InChI=1/C10H14O2/c1-5(11)8-7(12)4-6-9(8)10(6,2)3/h6,9,12H,4H2,1-3H3/t6-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.6889 kcal/mol

Physical Properties
Molecular Weight: 166.22 g/mol	logS: -1.67681	SlogP: 2.0634	Reactive groups: 1

Topological Properties
Globularity: 0.27066	Sterimol/B1: 1.969	Sterimol/B2: 3.28418	Sterimol/B3: 3.77527
Sterimol/B4: 6.14612	Sterimol/L: 9.98684

Surface and Volume Properties
Accessible surface: 358.847	Positive charged surface: 237.013	Negative charged surface: 121.834	Volume: 173.875
Hydrophobic surface: 286.429	Hydrophilic surface: 72.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03233974
PUBCHEM-ZINC05291034