MMsINC Database Search


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MMsINC code: MMs00069945

Type: Neutral
Formula: C₁₅H₁₀O₂

SMILES:

o1c2c(cc1C(=O)c1ccccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.6724 kcal/mol

Physical Properties
Molecular Weight: 222.243 g/mol	logS: -5.05594	SlogP: 3.6638	Reactive groups: 0

Topological Properties
Globularity: 0.000603979	Sterimol/B1: 2.13218	Sterimol/B2: 2.24277	Sterimol/B3: 3.0509
Sterimol/B4: 5.61948	Sterimol/L: 14.3695

Surface and Volume Properties
Accessible surface: 441.402	Positive charged surface: 222.621	Negative charged surface: 213.115	Volume: 217.875
Hydrophobic surface: 402.234	Hydrophilic surface: 39.168

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.