MMsINC Database Search


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MMsINC code: MMs02232090

Type: Neutral
Formula: C₁₁H₁₂O₄

SMILES:

O1Cc2c(c(OC)c(OC)cc2C)C1=O

InChI:

InChI=1/C11H12O4/c1-6-4-8(13-2)10(14-3)9-7(6)5-15-11(9)12/h4H,5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.1089 kcal/mol

Physical Properties
Molecular Weight: 208.213 g/mol	logS: -2.46369	SlogP: 1.94902	Reactive groups: 0

Topological Properties
Globularity: 0.0693466	Sterimol/B1: 2.27296	Sterimol/B2: 2.27305	Sterimol/B3: 2.83432
Sterimol/B4: 7.52097	Sterimol/L: 10.4411

Surface and Volume Properties
Accessible surface: 401.268	Positive charged surface: 302.006	Negative charged surface: 99.2616	Volume: 194.875
Hydrophobic surface: 311.023	Hydrophilic surface: 90.245

Pharmacophoric Properties
Hydrogen bond donors: 0	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.