MMsINC Database Search


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MMsINC code: MMs02635937

Type: Neutral
Formula: C₁₂H₁₂O₄

SMILES:

O1c2c(ccc(O)c2)C(=CC1OC(=O)C)C

InChI:

InChI=1/C12H12O4/c1-7-5-12(15-8(2)13)16-11-6-9(14)3-4-10(7)11/h3-6,12,14H,1-2H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.715 kcal/mol

Physical Properties
Molecular Weight: 220.224 g/mol	logS: -2.32819	SlogP: 2.0771	Reactive groups: 0

Topological Properties
Globularity: 0.153622	Sterimol/B1: 2.51103	Sterimol/B2: 3.13747	Sterimol/B3: 3.72064
Sterimol/B4: 8.28358	Sterimol/L: 11.2356

Surface and Volume Properties
Accessible surface: 425.55	Positive charged surface: 256.723	Negative charged surface: 168.827	Volume: 204.5
Hydrophobic surface: 309.292	Hydrophilic surface: 116.258

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.