MMsINC Database Search


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MMsINC code: MMs00020971

Type: Neutral
Formula: C₁₅H₁₄O₃

SMILES:

O(Cc1ccccc1)C(OCc1ccccc1)=O

InChI:

InChI=1/C15H14O3/c16-15(17-11-13-7-3-1-4-8-13)18-12-14-9-5-2-6-10-14/h1-10H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3567 kcal/mol

Physical Properties
Molecular Weight: 242.274 g/mol	logS: -3.61133	SlogP: 4.0728	Reactive groups: 0

Topological Properties
Globularity: 0.0805466	Sterimol/B1: 2.1458	Sterimol/B2: 3.61767	Sterimol/B3: 3.62261
Sterimol/B4: 5.44269	Sterimol/L: 16.223

Surface and Volume Properties
Accessible surface: 503.486	Positive charged surface: 283.399	Negative charged surface: 220.087	Volume: 240.875
Hydrophobic surface: 437.216	Hydrophilic surface: 66.27

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.