MMsINC Database Search


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MMsINC code: MMs02266842

Type: Neutral
Formula: C₁₁H₈O₂

SMILES:

Oc1c2c(C=CC=CC2=O)ccc1

InChI:

InChI=1/C11H8O2/c12-9-6-2-1-4-8-5-3-7-10(13)11(8)9/h1-7,13H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6386 kcal/mol

Physical Properties
Molecular Weight: 172.183 g/mol	logS: -2.46188	SlogP: 2.1579	Reactive groups: 1

Topological Properties
Globularity: 0.00597101	Sterimol/B1: 2.097	Sterimol/B2: 2.24445	Sterimol/B3: 3.1277
Sterimol/B4: 5.60157	Sterimol/L: 10.5529

Surface and Volume Properties
Accessible surface: 345.658	Positive charged surface: 188.796	Negative charged surface: 156.862	Volume: 163.875
Hydrophobic surface: 273.681	Hydrophilic surface: 71.977

Pharmacophoric Properties
Hydrogen bond donors: 1	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.