MMsINC Database Search


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MMsINC code: MMs02314930

Type: Neutral
Formula: C₁₁H₁₂O₂

SMILES:

Oc1c(cc(cc1C)C(=O)C=C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0277 kcal/mol

Physical Properties
Molecular Weight: 176.215 g/mol	logS: -2.14501	SlogP: 2.37774	Reactive groups: 1

Topological Properties
Globularity: 0.0218226	Sterimol/B1: 2.38156	Sterimol/B2: 2.50936	Sterimol/B3: 2.53277
Sterimol/B4: 6.8869	Sterimol/L: 11.7818

Surface and Volume Properties
Accessible surface: 389.781	Positive charged surface: 218.344	Negative charged surface: 171.437	Volume: 183.625
Hydrophobic surface: 277.376	Hydrophilic surface: 112.405

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.