MMsINC Database Search


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MMsINC code: MMs02181704

Type: Neutral
Formula: C₁₂H₁₂O₂

SMILES:

O(C(=O)C)C1C=C(c2c1cccc2)C

InChI:

InChI=1/C12H12O2/c1-8-7-12(14-9(2)13)11-6-4-3-5-10(8)11/h3-7,12H,1-2H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1776 kcal/mol

Physical Properties
Molecular Weight: 188.226 g/mol	logS: -2.73259	SlogP: 2.8032	Reactive groups: 0

Topological Properties
Globularity: 0.0722063	Sterimol/B1: 2.36521	Sterimol/B2: 2.94308	Sterimol/B3: 3.37401
Sterimol/B4: 7.89915	Sterimol/L: 11.7971

Surface and Volume Properties
Accessible surface: 411.094	Positive charged surface: 239.789	Negative charged surface: 171.305	Volume: 194.625
Hydrophobic surface: 357.083	Hydrophilic surface: 54.011

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