MMsINC Database Search


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MMsINC code: MMs03147371

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

Oc1ccc(cc1CC=C(C)C)C=O

InChI:

InChI=1/C12H14O2/c1-9(2)3-5-11-7-10(8-13)4-6-12(11)14/h3-4,6-8,14H,5H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.8455 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.848	SlogP: 2.71337	Reactive groups: 1

Topological Properties
Globularity: 0.122382	Sterimol/B1: 2.35349	Sterimol/B2: 4.0209	Sterimol/B3: 4.07379
Sterimol/B4: 4.8154	Sterimol/L: 12.7664

Surface and Volume Properties
Accessible surface: 404.927	Positive charged surface: 263.654	Negative charged surface: 141.273	Volume: 199.25
Hydrophobic surface: 305.028	Hydrophilic surface: 99.899

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.