MMsINC Database Search


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MMsINC code: MMs00003498

Type: Neutral
Formula: C₁₅H₁₀O₂

SMILES:

O1c2c(cccc2)C(=O)C=C1c1ccccc1

InChI:

InChI=1/C15H10O2/c16-13-10-15(11-6-2-1-3-7-11)17-14-9-5-4-8-12(13)14/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8546 kcal/mol

Physical Properties
Molecular Weight: 222.243 g/mol	logS: -4.54849	SlogP: 3.3028	Reactive groups: 1

Topological Properties
Globularity: 7.89494e-07	Sterimol/B1: 2.1002	Sterimol/B2: 2.10077	Sterimol/B3: 3.62469
Sterimol/B4: 5.2934	Sterimol/L: 14.2162

Surface and Volume Properties
Accessible surface: 432.33	Positive charged surface: 216.699	Negative charged surface: 215.63	Volume: 214.75
Hydrophobic surface: 390.14	Hydrophilic surface: 42.19

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.