MMsINC Database Search


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MMsINC code: MMs03214742

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(Cc1ccccc1)C(=O)C=C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.8519 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.92364	SlogP: 2.9624	Reactive groups: 0

Topological Properties
Globularity: 0.0704255	Sterimol/B1: 2.13537	Sterimol/B2: 3.02569	Sterimol/B3: 3.77265
Sterimol/B4: 4.85526	Sterimol/L: 14.4475

Surface and Volume Properties
Accessible surface: 436.913	Positive charged surface: 267.188	Negative charged surface: 169.725	Volume: 201.875
Hydrophobic surface: 395.949	Hydrophilic surface: 40.964

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.