MMsINC Database Search


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MMsINC code: MMs02864052

Type: Neutral
Formula: C₇H₈O₃

SMILES:

Oc1c(cccc1O)CO

InChI:

InChI=1/C7H8O3/c8-4-5-2-1-3-6(9)7(5)10/h1-3,8-10H,4H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.638 kcal/mol

Physical Properties
Molecular Weight: 140.138 g/mol	logS: -0.432	SlogP: 0.8565	Reactive groups: 0

Topological Properties
Globularity: 0.0333414	Sterimol/B1: 2.21401	Sterimol/B2: 2.52673	Sterimol/B3: 2.54271
Sterimol/B4: 5.82428	Sterimol/L: 9.73506

Surface and Volume Properties
Accessible surface: 316.142	Positive charged surface: 205.45	Negative charged surface: 110.692	Volume: 127.875
Hydrophobic surface: 168.427	Hydrophilic surface: 147.715

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.