MMsINC Database Search


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MMsINC code: MMs00017163

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

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

InChI:

InChI=1/C15H14O3/c1-18-14(16)15(17,12-8-4-2-5-9-12)13-10-6-3-7-11-13/h2-11,17H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.394 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.33197	SlogP: 2.407	Reactive groups: 0

Topological Properties
Globularity: 0.359935	Sterimol/B1: 1.99686	Sterimol/B2: 3.78414	Sterimol/B3: 4.49038
Sterimol/B4: 7.76101	Sterimol/L: 11.706

Surface and Volume Properties
Accessible surface: 451.076	Positive charged surface: 264.353	Negative charged surface: 186.722	Volume: 235.5
Hydrophobic surface: 395.774	Hydrophilic surface: 55.302

Pharmacophoric Properties
Hydrogen bond donors: 1	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.