MMsINC Database Search


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MMsINC code: MMs02227781

Type: Neutral
Formula: C₁₁H₁₂O₃

SMILES:

O(C(=O)C(O)c1ccccc1)CC=C

InChI:

InChI=1/C11H12O3/c1-2-8-14-11(13)10(12)9-6-4-3-5-7-9/h2-7,10,12H,1,8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1994 kcal/mol

Physical Properties
Molecular Weight: 192.214 g/mol	logS: -2.0603	SlogP: 1.5447	Reactive groups: 0

Topological Properties
Globularity: 0.110759	Sterimol/B1: 3.28157	Sterimol/B2: 3.29652	Sterimol/B3: 3.68477
Sterimol/B4: 5.47595	Sterimol/L: 12.2901

Surface and Volume Properties
Accessible surface: 419.642	Positive charged surface: 232.637	Negative charged surface: 187.005	Volume: 192.375
Hydrophobic surface: 282.678	Hydrophilic surface: 136.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.