MMsINC Database Search


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MMsINC code: MMs02314931

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1cc(C)c(C(=O)C=C)c(c1)C

InChI:

InChI=1/C11H12O2/c1-4-10(13)11-7(2)5-9(12)6-8(11)3/h4-6,12H,1H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3709 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.77191	SlogP: 2.37774	Reactive groups: 1

Topological Properties
Globularity: 0.105723	Sterimol/B1: 2.25291	Sterimol/B2: 3.02286	Sterimol/B3: 3.49167
Sterimol/B4: 7.26177	Sterimol/L: 11.6873

Surface and Volume Properties
Accessible surface: 387.818	Positive charged surface: 219.289	Negative charged surface: 168.529	Volume: 183
Hydrophobic surface: 275.265	Hydrophilic surface: 112.553

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.