MMsINC Database Search


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MMsINC code: MMs02214202

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

O(C)c1cc(O)c(cc1)C(=O)CC

InChI:

InChI=1/C10H12O3/c1-3-9(11)8-5-4-7(13-2)6-10(8)12/h4-6,12H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.5172 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.58735	SlogP: 1.9935	Reactive groups: 0

Topological Properties
Globularity: 0.023932	Sterimol/B1: 2.40651	Sterimol/B2: 2.43896	Sterimol/B3: 2.5788
Sterimol/B4: 5.21922	Sterimol/L: 13.0793

Surface and Volume Properties
Accessible surface: 384.079	Positive charged surface: 270.606	Negative charged surface: 113.473	Volume: 177.25
Hydrophobic surface: 282.636	Hydrophilic surface: 101.443

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.