MMsINC Database Search


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MMsINC code: MMs02279424

Type: Neutral
Formula: C₁₄H₁₀O₃

SMILES:

O(c1cc(ccc1)C=O)c1cc(ccc1)C=O

InChI:

InChI=1/C14H10O3/c15-9-11-3-1-5-13(7-11)17-14-6-2-4-12(8-14)10-16/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.0475 kcal/mol

Physical Properties
Molecular Weight: 226.231 g/mol	logS: -3.17981	SlogP: 3.1039	Reactive groups: 1

Topological Properties
Globularity: 0.171367	Sterimol/B1: 3.2684	Sterimol/B2: 3.74184	Sterimol/B3: 4.67582
Sterimol/B4: 5.80644	Sterimol/L: 12.6276

Surface and Volume Properties
Accessible surface: 440.983	Positive charged surface: 251.623	Negative charged surface: 189.36	Volume: 215.375
Hydrophobic surface: 315.75	Hydrophilic surface: 125.233

Pharmacophoric Properties
Hydrogen bond donors: 0	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.