MMsINC Database Search


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MMsINC code: MMs00606745

Type: Neutral
Formula: C₁₆H₁₄O₅

SMILES:

O(C)c1cc(ccc1OC)C(Oc1ccc(cc1)C=O)=O

InChI:

InChI=1/C16H14O5/c1-19-14-8-5-12(9-15(14)20-2)16(18)21-13-6-3-11(10-17)4-7-13/h3-10H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.623 kcal/mol

Physical Properties
Molecular Weight: 286.283 g/mol	logS: -3.60581	SlogP: 2.7355	Reactive groups: 1

Topological Properties
Globularity: 0.0452911	Sterimol/B1: 2.07357	Sterimol/B2: 3.52117	Sterimol/B3: 3.60107
Sterimol/B4: 7.42677	Sterimol/L: 17.2567

Surface and Volume Properties
Accessible surface: 538.233	Positive charged surface: 364.622	Negative charged surface: 173.611	Volume: 266.625
Hydrophobic surface: 428.13	Hydrophilic surface: 110.103

Pharmacophoric Properties
Hydrogen bond donors: 0	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.