MMsINC Database Search


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MMsINC code: MMs00585194

Type: Neutral
Formula: C₁₂H₁₂O₃

SMILES:

O1c2c(cc(OCC)cc2)C(=CC1=O)C

InChI:

InChI=1/C12H12O3/c1-3-14-9-4-5-11-10(7-9)8(2)6-12(13)15-11/h4-7H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5898 kcal/mol

Physical Properties
Molecular Weight: 204.225 g/mol	logS: -3.47899	SlogP: 2.4076	Reactive groups: 0

Topological Properties
Globularity: 0.0181303	Sterimol/B1: 2.37632	Sterimol/B2: 2.51211	Sterimol/B3: 3.40885
Sterimol/B4: 5.44581	Sterimol/L: 13.5288

Surface and Volume Properties
Accessible surface: 410.592	Positive charged surface: 247.827	Negative charged surface: 162.765	Volume: 198
Hydrophobic surface: 314.328	Hydrophilic surface: 96.264

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.