MMsINC Database Search


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MMsINC code: MMs03248406

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C)c1ccc(cc1)C(O)C(=O)C=C

InChI:

InChI=1/C11H12O3/c1-3-10(12)11(13)8-4-6-9(14-2)7-5-8/h3-7,11,13H,1H2,2H3/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8307 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.03386	SlogP: 1.5792	Reactive groups: 1

Topological Properties
Globularity: 0.153368	Sterimol/B1: 2.81343	Sterimol/B2: 3.57523	Sterimol/B3: 4.19953
Sterimol/B4: 4.24999	Sterimol/L: 12.7317

Surface and Volume Properties
Accessible surface: 407.08	Positive charged surface: 242.08	Negative charged surface: 165	Volume: 192
Hydrophobic surface: 285.433	Hydrophilic surface: 121.647

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