MMsINC Database Search


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MMsINC code: MMs03007451

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(c1ccc(cc1)C(OCC)=O)c1ccccc1

InChI:

InChI=1/C15H14O3/c1-2-17-15(16)12-8-10-14(11-9-12)18-13-6-4-3-5-7-13/h3-11H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.6655 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.87653	SlogP: 3.6556	Reactive groups: 0

Topological Properties
Globularity: 0.06084	Sterimol/B1: 2.50628	Sterimol/B2: 3.57995	Sterimol/B3: 3.99751
Sterimol/B4: 4.51073	Sterimol/L: 16.7475

Surface and Volume Properties
Accessible surface: 494.308	Positive charged surface: 297.396	Negative charged surface: 196.913	Volume: 240.75
Hydrophobic surface: 432.906	Hydrophilic surface: 61.402

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.