MMsINC Database Search


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MMsINC code: MMs02675793

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

Oc1c(C(OC)=O)c(O)c(cc1C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6279 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.36365	SlogP: 1.50124	Reactive groups: 0

Topological Properties
Globularity: 0.0582554	Sterimol/B1: 2.21074	Sterimol/B2: 2.86786	Sterimol/B3: 3.25073
Sterimol/B4: 7.22131	Sterimol/L: 11.037

Surface and Volume Properties
Accessible surface: 405.984	Positive charged surface: 278.218	Negative charged surface: 127.767	Volume: 186.625
Hydrophobic surface: 297.379	Hydrophilic surface: 108.605

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.