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MMsINC code: MMs02257776

Type: Neutral
Formula: C₁₀H₁₂O₄

SMILES:

O(C(C(O)=O)C)c1ccc(cc1)CO

InChI:

InChI=1/C10H12O4/c1-7(10(12)13)14-9-4-2-8(6-11)3-5-9/h2-5,7,11H,6H2,1H3,(H,12,13)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.0437 kcal/mol

Physical Properties
Molecular Weight: 196.202 g/mol	logS: -1.52933	SlogP: 1.2972	Reactive groups: 0

Topological Properties
Globularity: 0.069816	Sterimol/B1: 2.27408	Sterimol/B2: 2.5583	Sterimol/B3: 4.12758
Sterimol/B4: 5.05254	Sterimol/L: 13.509

Surface and Volume Properties
Accessible surface: 401.743	Positive charged surface: 250.94	Negative charged surface: 150.803	Volume: 184.25
Hydrophobic surface: 218.751	Hydrophilic surface: 182.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02257777
NCID-ZINC01605580