MMsINC Database Search


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MMsINC code: MMs00003586

Type: Neutral
Formula: C₁₃H₁₀O₂

SMILES:

O1c2c(cccc2)C(O)c2c1cccc2

InChI:

InChI=1/C13H10O2/c14-13-9-5-1-3-7-11(9)15-12-8-4-2-6-10(12)13/h1-8,13-14H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.3102 kcal/mol

Physical Properties
Molecular Weight: 198.221 g/mol	logS: -3.47275	SlogP: 2.9695	Reactive groups: 0

Topological Properties
Globularity: 0.0389787	Sterimol/B1: 2.1445	Sterimol/B2: 3.49907	Sterimol/B3: 3.53426
Sterimol/B4: 4.6152	Sterimol/L: 12.0383

Surface and Volume Properties
Accessible surface: 390.977	Positive charged surface: 216.247	Negative charged surface: 174.73	Volume: 191.375
Hydrophobic surface: 348.743	Hydrophilic surface: 42.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.