MMsINC Database Search


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MMsINC code: MMs00003519

Type: Neutral
Formula: C₁₀H₈O₂

SMILES:

O1c2c(cc(cc2)C)C=CC1=O

InChI:

InChI=1/C10H8O2/c1-7-2-4-9-8(6-7)3-5-10(11)12-9/h2-6H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.517 kcal/mol

Physical Properties
Molecular Weight: 160.172 g/mol	logS: -3.24492	SlogP: 1.92722	Reactive groups: 0

Topological Properties
Globularity: 0.0128936	Sterimol/B1: 2.10367	Sterimol/B2: 2.51226	Sterimol/B3: 3.29192
Sterimol/B4: 4.9734	Sterimol/L: 11.3229

Surface and Volume Properties
Accessible surface: 342.342	Positive charged surface: 181.877	Negative charged surface: 160.465	Volume: 156.5
Hydrophobic surface: 276.073	Hydrophilic surface: 66.269

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.