MMsINC Database Search


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MMsINC code: MMs02230423

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

O1c2c(C(=O)CC1(C)C)c(O)c1C=CC(Oc1c2)=O

InChI:

InChI=1/C14H12O5/c1-14(2)6-8(15)12-10(19-14)5-9-7(13(12)17)3-4-11(16)18-9/h3-5,17H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8187 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.44952	SlogP: 2.0682	Reactive groups: 0

Topological Properties
Globularity: 0.0693297	Sterimol/B1: 1.99718	Sterimol/B2: 3.9632	Sterimol/B3: 4.685
Sterimol/B4: 4.79893	Sterimol/L: 13.4445

Surface and Volume Properties
Accessible surface: 436.77	Positive charged surface: 253.156	Negative charged surface: 183.613	Volume: 229.25
Hydrophobic surface: 261.838	Hydrophilic surface: 174.932

Pharmacophoric Properties
Hydrogen bond donors: 1	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.