MMsINC Database Search


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MMsINC code: MMs02107516

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C(=O)\C=C\c1cc(ccc1C)C)C

InChI:

InChI=1/C12H14O2/c1-9-4-5-10(2)11(8-9)6-7-12(13)14-3/h4-8H,1-3H3/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0769 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -3.22027	SlogP: 2.48964	Reactive groups: 0

Topological Properties
Globularity: 0.0169951	Sterimol/B1: 2.11691	Sterimol/B2: 2.51218	Sterimol/B3: 2.51415
Sterimol/B4: 7.60131	Sterimol/L: 13.3961

Surface and Volume Properties
Accessible surface: 430.956	Positive charged surface: 271.254	Negative charged surface: 159.702	Volume: 203.625
Hydrophobic surface: 383.988	Hydrophilic surface: 46.968

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.