MMsINC Database Search


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MMsINC code: MMs02861896

Type: Neutral
Formula: C₁₂H₁₄O₂

SMILES:

O(C(=O)c1ccccc1)CC=C(C)C

InChI:

InChI=1/C12H14O2/c1-10(2)8-9-14-12(13)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)=42.0404 kcal/mol

Physical Properties
Molecular Weight: 190.242 g/mol	logS: -2.92364	SlogP: 2.8096	Reactive groups: 0

Topological Properties
Globularity: 0.0311281	Sterimol/B1: 2.2952	Sterimol/B2: 2.72238	Sterimol/B3: 3.72703
Sterimol/B4: 5.23916	Sterimol/L: 14.088

Surface and Volume Properties
Accessible surface: 437.208	Positive charged surface: 262.276	Negative charged surface: 174.933	Volume: 205.75
Hydrophobic surface: 376.774	Hydrophilic surface: 60.434

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.