MMsINC Database Search


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MMsINC code: MMs02551353

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1cc(ccc1C(OC)=O)C

InChI:

InChI=1/C10H12O3/c1-7-4-5-8(10(11)13-3)9(6-7)12-2/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6533 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -2.29091	SlogP: 1.79022	Reactive groups: 0

Topological Properties
Globularity: 0.0253363	Sterimol/B1: 2.37684	Sterimol/B2: 2.51217	Sterimol/B3: 3.15445
Sterimol/B4: 6.80166	Sterimol/L: 12.0941

Surface and Volume Properties
Accessible surface: 399.97	Positive charged surface: 301.502	Negative charged surface: 98.4675	Volume: 180.25
Hydrophobic surface: 360.129	Hydrophilic surface: 39.841

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.