MMsINC Database Search


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MMsINC code: MMs03495409

Type: Neutral
Formula: C₁₄H₁₄O₂

SMILES:

O(C)c1cc2c(cc(cc2)C(C=O)C)cc1

InChI:

InChI=1/C14H14O2/c1-10(9-15)11-3-4-13-8-14(16-2)6-5-12(13)7-11/h3-10H,1-2H3/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.1594 kcal/mol

Physical Properties
Molecular Weight: 214.264 g/mol	logS: -3.58249	SlogP: 3.1508	Reactive groups: 1

Topological Properties
Globularity: 0.0524601	Sterimol/B1: 2.38204	Sterimol/B2: 3.83119	Sterimol/B3: 4.4368
Sterimol/B4: 5.02491	Sterimol/L: 14.3901

Surface and Volume Properties
Accessible surface: 442.004	Positive charged surface: 274.746	Negative charged surface: 156.186	Volume: 217.5
Hydrophobic surface: 355.249	Hydrophilic surface: 86.755

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.