MMsINC Database Search


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MMsINC code: MMs00099018

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2cc(OC(C)C)ccc2C=CC1=O

InChI:

InChI=1/C12H12O3/c1-8(2)14-10-5-3-9-4-6-12(13)15-11(9)7-10/h3-8H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1881 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.4758	SlogP: 2.406	Reactive groups: 0

Topological Properties
Globularity: 0.0547591	Sterimol/B1: 2.21206	Sterimol/B2: 3.66034	Sterimol/B3: 4.26916
Sterimol/B4: 5.46817	Sterimol/L: 12.8352

Surface and Volume Properties
Accessible surface: 411.5	Positive charged surface: 242.102	Negative charged surface: 169.397	Volume: 197.25
Hydrophobic surface: 299.447	Hydrophilic surface: 112.053

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.