MMsINC Database Search


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MMsINC code: MMs00264375

Type: Neutral
Formula: C₁₀H₁₂O₃

SMILES:

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

InChI:

InChI=1/C10H12O3/c1-8(12)9-2-4-10(5-3-9)13-7-6-11/h2-5,11H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4073 kcal/mol

Physical Properties
Molecular Weight: 180.203 g/mol	logS: -1.54499	SlogP: 1.2603	Reactive groups: 0

Topological Properties
Globularity: 0.0252987	Sterimol/B1: 2.22968	Sterimol/B2: 2.64836	Sterimol/B3: 2.67245
Sterimol/B4: 5.12242	Sterimol/L: 13.7173

Surface and Volume Properties
Accessible surface: 397.544	Positive charged surface: 256.646	Negative charged surface: 140.897	Volume: 178.875
Hydrophobic surface: 299.35	Hydrophilic surface: 98.194

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.