MMsINC Database Search


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MMsINC code: MMs00005519

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1cc(O)c(O)cc1C(=O)CCC

InChI:

InChI=1/C10H12O4/c1-2-3-7(11)6-4-9(13)10(14)5-8(6)12/h4-5,12-14H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2494 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.32829	SlogP: 1.7862	Reactive groups: 0

Topological Properties
Globularity: 0.0265474	Sterimol/B1: 2.45869	Sterimol/B2: 2.53697	Sterimol/B3: 3.6551
Sterimol/B4: 5.19709	Sterimol/L: 13.183

Surface and Volume Properties
Accessible surface: 400.61	Positive charged surface: 266.224	Negative charged surface: 134.386	Volume: 184.75
Hydrophobic surface: 212.116	Hydrophilic surface: 188.494

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.