MMsINC Database Search


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MMsINC code: MMs02741802

Type: Neutral
Formula: C₉H₈O₂

SMILES:

OC1CC(=O)c2c1cccc2

InChI:

InChI=1/C9H8O2/c10-8-5-9(11)7-4-2-1-3-6(7)8/h1-4,8,10H,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.9223 kcal/mol

Physical Properties
Molecular Weight: 148.161 g/mol	logS: -1.49157	SlogP: 1.4019	Reactive groups: 0

Topological Properties
Globularity: 0.0576363	Sterimol/B1: 2.61738	Sterimol/B2: 2.68549	Sterimol/B3: 2.99433
Sterimol/B4: 5.52634	Sterimol/L: 9.40902

Surface and Volume Properties
Accessible surface: 326.945	Positive charged surface: 185.861	Negative charged surface: 141.084	Volume: 142.25
Hydrophobic surface: 229.706	Hydrophilic surface: 97.239

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.