MMsINC Database Search


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MMsINC code: MMs02543096

Type: Neutral
Formula: C₁₄H₁₂O₅

SMILES:

o1c(ccc1COc1cc(ccc1)C=O)C(OC)=O

InChI:

InChI=1/C14H12O5/c1-17-14(16)13-6-5-12(19-13)9-18-11-4-2-3-10(7-11)8-15/h2-8H,9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.371 kcal/mol

Physical Properties
Molecular Weight: 260.245 g/mol	logS: -3.49549	SlogP: 2.7241	Reactive groups: 1

Topological Properties
Globularity: 0.071777	Sterimol/B1: 2.2417	Sterimol/B2: 2.81144	Sterimol/B3: 4.3408
Sterimol/B4: 5.82218	Sterimol/L: 16.5659

Surface and Volume Properties
Accessible surface: 506.088	Positive charged surface: 311.811	Negative charged surface: 194.276	Volume: 242.75
Hydrophobic surface: 373.499	Hydrophilic surface: 132.589

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.