MMsINC Database Search


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MMsINC code: MMs02893954

Type: Neutral
Formula: C₈H₈O₃

SMILES:

Oc1cc(cc(O)c1C=O)C

InChI:

InChI=1/C8H8O3/c1-5-2-7(10)6(4-9)8(11)3-5/h2-4,10-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9294 kcal/mol

Physical Properties
Molecular Weight: 152.149 g/mol	logS: -1.14101	SlogP: 1.21872	Reactive groups: 1

Topological Properties
Globularity: 0.0324044	Sterimol/B1: 2.05255	Sterimol/B2: 2.50031	Sterimol/B3: 4.12793
Sterimol/B4: 4.2161	Sterimol/L: 10.0797

Surface and Volume Properties
Accessible surface: 327.575	Positive charged surface: 209.022	Negative charged surface: 118.554	Volume: 141.625
Hydrophobic surface: 184.607	Hydrophilic surface: 142.968

Pharmacophoric Properties
Hydrogen bond donors: 2	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.