MMsINC Database Search


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MMsINC code: MMs02361102

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C)c1cc(cc(\C=C\C)c1O)C=O

InChI:

InChI=1/C11H12O3/c1-3-4-9-5-8(7-12)6-10(14-2)11(9)13/h3-7,13H,1-2H3/b4-3+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0227 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.19306	SlogP: 2.2464	Reactive groups: 1

Topological Properties
Globularity: 0.0168813	Sterimol/B1: 2.3667	Sterimol/B2: 2.39582	Sterimol/B3: 3.98796
Sterimol/B4: 5.4845	Sterimol/L: 12.8848

Surface and Volume Properties
Accessible surface: 408.036	Positive charged surface: 278.563	Negative charged surface: 129.473	Volume: 189.875
Hydrophobic surface: 281.803	Hydrophilic surface: 126.233

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.