MMsINC Database Search


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MMsINC code: MMs00504469

Type: Neutral
Formula: C₇H₈O₃

SMILES:

Oc1cc(O)cc(O)c1C

InChI:

InChI=1/C7H8O3/c1-4-6(9)2-5(8)3-7(4)10/h2-3,8-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1105 kcal/mol

Physical Properties
Molecular Weight: 140.138 g/mol	logS: -0.4595	SlogP: 1.11182	Reactive groups: 0

Topological Properties
Globularity: 0.0450246	Sterimol/B1: 2.13904	Sterimol/B2: 2.486	Sterimol/B3: 4.11773
Sterimol/B4: 4.1614	Sterimol/L: 9.38028

Surface and Volume Properties
Accessible surface: 312.178	Positive charged surface: 198.003	Negative charged surface: 114.175	Volume: 128.375
Hydrophobic surface: 173.326	Hydrophilic surface: 138.852

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.